ChemSpider 2D Image | (7S,9E,11S,12S,13S,14R,15R,16R,18S)-2,13,15,17-Tetrahydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6H,23H,32H-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.1~4,7~.0~5,31~.0~26,30~]t ritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-6,23,32-trione | C44H60N4O10

(7S,9E,11S,12S,13S,14R,15R,16R,18S)-2,13,15,17-Tetrahydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6H,23H,32H-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]t ritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-6,23,32-trione

  • Molecular FormulaC44H60N4O10
  • Average mass804.968 Da
  • Monoisotopic mass804.430969 Da
  • ChemSpider ID4978125

  • 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,9E,11S,12S,13S,14R,15R,16R,18S)-2,13,15,17-Tetrahydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6H,23H,32H-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]t ritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-6,23,32-trione [ACD/IUPAC Name]
100324-63-8 [RN]
(7S,11S,12S,13S,17S,18S,14R,15R,16R)-2,13,15,17-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-34-(2-methylpropyl)-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1<4,7>.0<5,31>.0<26,30>]tritriacontane-28,4'-piperidine]a-1(31),2,4,9,19,21,25,29-octaene-6,23,32-trione
(7S,11S,12S,13S,17S,18S,14R,15R,16R)-2,13,15,17-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-34-(2-methylpropyl)-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1<4,7>.0<5,31>.0<26,30>]tritriacontane-28,4'-piperidine]a-1(31),2,4,9,19,21,25,29-octaene-6,23,32-trione25-Hydroxy-rifabutin
(9S,14S,15S,16S,17R,18R,19R,20S,21S,22E,24Z)-6,16,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-26H-spiro[9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidine]-5,10,26(3H,9H)-trione
25-deacetyl-rifabutin
25-Hydroxy-rifabutin
25-O-Deacetyl Rifabutin
25-O-DeacetylRifabutin
UNII:648I2I998A
More...

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

AIDS114436 [DBID]
AIDS-114436 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 975.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.9±3.0 kJ/mol
Flash Point: 543.8±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 212.5±0.5 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.49
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 7.29
Polar Surface Area: 199 Å2
Polarizability: 84.2±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 594.9±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement