ChemSpider 2D Image | (7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-Trihydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.1~4,7~.0~5,31~. 0~26,30~]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidin]-13-yl acetate | C46H62N4O11

(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-Trihydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31. 026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidin]-13-yl acetate

  • Molecular FormulaC46H62N4O11
  • Average mass847.005 Da
  • Monoisotopic mass846.441528 Da
  • ChemSpider ID24824093

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-Trihydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31. 026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidin]-13-yl acetate [ACD/IUPAC Name]
(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.14,7.05,31.026,30]tritriacontane-28,4'-piperidin]-1,3,5(31),9,19,21,25,29-octaen-13-yl acetate
(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.14,7.05,31.026,30]tritriacontane-28,4'-piperidin]-1,3,5(31),9,19,21,25,29-octaen-13-yl acetate
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.14,7.05,31.026,30]tritriacontane-28,4'-piperidin]-1,3,5(31),9,19,21,25,29-octaen-13-yl acetate
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.14,7.05,31.0^{2
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.14,7.05,31.02
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.14,7.05,31.026,30]tritriacontane-28,4'-piperidin]-1,3,5(31),9,19,21,25,29-octaene-6,23,32-trione acetate
(9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-16-(acetyloxy)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1?-(2-methylpropyl)-spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2?,3?:7,8]naphth[1,2-d]imidazole-2,4?-piperidine]-5,10,26(3H,9H)-trione
(9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-16-(acetyloxy)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1’-(2-methylpropyl)-spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2’,3’:7,8]naphth[1,2-d]imidazole-2,4’-piperidine]-5,10,26(3H,9H)-trione
1262056-55-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Ether; Amide; Ester; Drug; Anti-Bacterial Agent; Antibiotic, Antitubercular; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2838

    • Target Organs:

      Antibiotic; DNA/RNA Synthesis inhibitor;HSP inhibitor TargetMol T1501

    • Bio Activity:

      Antibacterial MedChem Express HY-17025
      Anti-infection MedChem Express HY-17025
      Anti-infection; MedChem Express HY-17025
      DNA Damage/DNA Repair;Microbiology & Virology TargetMol T1501
      Rifabutin(Mycobutin) is a semisynthetic ansamycin antibiotic with potent antimycobacterial properties.; IC50 Value:; Target: Antibacterial; Rifabutin is primarily bactericidal antibiotic drug used to treat tuberculosis. MedChem Express HY-17025
      Rifabutin(Mycobutin) is a semisynthetic ansamycin antibiotic with potent antimycobacterial properties.;IC50 Value:;Target: AntibacterialRifabutin is primarily bactericidal antibiotic drug used to treat tuberculosis. Its effect on bacteria is based on the DNA-dependent RNA polymerase blocking drug rifamycin S., a semi-synthetic derivative. It is effective, for example, in highly resistant mycobacteria, Gram-positive bacteria (and some are effective against Gram-negative bacteria), but also against Mycobacterium tuberculosis, M. leprae, and M. avium intracellulare.Rifabutin is an antibiotic; antitumor. Rifabutin interferes with HSP-90 molecular chaperone, enhances ubiquitination and protein degradation, and inactivates bacterial RNA polymerase. MedChem Express HY-17025
      RNA polymerase ;Endoplasmin;HSP 90 TargetMol T1501

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 969.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.0±3.0 kJ/mol
Flash Point: 540.2±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 222.9±0.5 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.19
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 2.39
ACD/KOC (pH 7.4): 11.97
Polar Surface Area: 206 Å2
Polarizability: 88.4±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 632.4±7.0 cm3

Click to predict properties on the Chemicalize site


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