ChemSpider 2D Image | (7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-Tetrahydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[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(32),26,29-nonaene-28,4'-piperidin]-13-yl acetate | C46H62N4O11

(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-Tetrahydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[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(32),26,29-nonaene-28,4'-piperidin]-13-yl acetate

  • Molecular FormulaC46H62N4O11
  • Average mass847.005 Da
  • Monoisotopic mass846.441528 Da
  • ChemSpider ID21395719

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-Tetrahydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[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(32),26,29-nonaene-28,4'-piperidin]-13-yl acetate [ACD/IUPAC Name]
RIFABUTIN [BAN] [INN] [USAN] [USP] [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
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: 4
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 20.08
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 6.22
ACD/KOC (pH 7.4): 24.95
Polar Surface Area: 209 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


Advertisement