ChemSpider 2D Image | (7S,9Z,11R,12R,13S,14S,15S,16S,17R,18R,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,11R,12R,13S,14S,15S,16S,17R,18R,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 ID4883445

  • 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,11R,12R,13S,14S,15S,16S,17R,18R,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]
rifabutine [French] [INN]
(9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6-16,18,20- TETRAHYDROXY-1'-ISOBUTYL-14-METHOXY-7,9,15,17,19,21,25- HEPTAMETHYLSPIRO(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,16-ACETATE
(9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6-16,18,20-Tetrahydroxy-1'-isobutyl-14-methoxy-7,9,15,17,19,21,25-heptamethylspiro(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,16-acetate
1,4-Dihydro-1-deoxy-1',4-didehydro-5'-(2-methylpropyl)-1-oxorifamycin XIV
4-Deoxo-3,4-(2-spiro(N-isobutyl-4-piperidyl)-2,5-dihydro-1H-imidazo)-rifamycin S
4-N-isobutylspiropiperidylrifamycin S
51374-14-2 [RN]
72559-06-9 [RN]
76609-88-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS000121 [DBID]
AIDS-000121 [DBID]
BRN 3584778 [DBID]
C07235 [DBID]
CHEBI:8857 [DBID]
D00424 [DBID]
DRG-0085 [DBID]
HSDB 3577 [DBID]
LM 427 [DBID]
LM-427 [DBID]
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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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