ChemSpider 2D Image | (7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-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,19E,21E)-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 ID60597424

  • 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,19E,21E)-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]
72559-06-9 [RN]
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: 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

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