ChemSpider 2D Image | (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-10,26-dioxo-9,10-dihydrospiro[9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate | C46H62N4O11

(9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-10,26-dioxo-9,10-dihydrospiro[9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate

  • Molecular FormulaC46H62N4O11
  • Average mass847.005 Da
  • Monoisotopic mass846.441528 Da
  • ChemSpider ID23123871

  • 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,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-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]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidin]-13-yl acetate [ACD/IUPAC Name]
(9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-10,26-dioxo-9,10-dihydrospiro[9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate
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±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 222.9±0.0 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 11.06
ACD/KOC (pH 5.5): 35.74
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 12.79
ACD/KOC (pH 7.4): 41.34
Polar Surface Area: 209 Å2
Polarizability: 88.4±0.0 10-24cm3
Surface Tension: 47.3±0.0 dyne/cm
Molar Volume: 632.4±0.0 cm3

Click to predict properties on the Chemicalize site


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