ChemSpider 2D Image | 3-({2-[(1R,2R,3aS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-oxoethoxy}carbonyl)benz enesulfonic acid | C37H40N2O8S

3-({2-[(1R,2R,3aS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-oxoethoxy}carbonyl)benz enesulfonic acid

  • Molecular FormulaC37H40N2O8S
  • Average mass672.787 Da
  • Monoisotopic mass672.250549 Da
  • ChemSpider ID9939752

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

3-({2-[(1R,2R,3aS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-oxoethoxy}carbonyl)benz enesulfonic acid [ACD/IUPAC Name]
3-({2-[(1R,2R,3aS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-oxoethoxy}carbonyl)benz olsulfonsäure [German] [ACD/IUPAC Name]
Acide 3-({2-[(1R,2R,3aS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tétraméthyl-7-phényl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodécahydrocyclopenta[5,6]naphto[1,2-f]indazol-1-yl]-2-oxoéthoxy}carbonyl )benzènesulfonique [French] [ACD/IUPAC Name]
Benzoic acid, 3-sulfo-, 1-[2-[(1R,2R,3aS,10aR,10bS,11S,12aS)-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydro-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenylcyclopenta[5,6]naphth[1,2-f]indazol-1-yl]-2-o xoethyl] ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 178.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.59
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.59
Polar Surface Area: 164 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 468.5±7.0 cm3

Click to predict properties on the Chemicalize site


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