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Search term: C1[C@]2([C@@H](C[C@@H]3[C@H]1OC(O3)(C)C)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)C (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-3a-Hydroxy-8,8,10a,12a-tetramethyl-1-[(2R,3R)-2,3,6-trihydroxy-6-methyl-2-heptanyl]-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-5H-cyclopenta[7,8]phenan thro[2,3-d][1,3]dioxol-5-one | C30H48O7

(1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-3a-Hydroxy-8,8,10a,12a-tetramethyl-1-[(2R,3R)-2,3,6-trihydroxy-6-methyl-2-heptanyl]-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-5H-cyclopenta[7,8]phenan thro[2,3-d][1,3]dioxol-5-one

  • Molecular FormulaC30H48O7
  • Average mass520.698 Da
  • Monoisotopic mass520.340027 Da
  • ChemSpider ID9235548

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-3a-Hydroxy-8,8,10a,12a-tetramethyl-1-[(2R,3R)-2,3,6-trihydroxy-6-methyl-2-heptanyl]-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-5H-cyclopenta[7,8]phenan thro[2,3-d][1,3]dioxol-5-on [German] [ACD/IUPAC Name]
(1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-3a-Hydroxy-8,8,10a,12a-tetramethyl-1-[(2R,3R)-2,3,6-trihydroxy-6-methyl-2-heptanyl]-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-5H-cyclopenta[7,8]phenan thro[2,3-d][1,3]dioxol-5-one [ACD/IUPAC Name]
(1S,3aS,5aR,6aR,9aS,10aR,10bR,12aR)-3a-Hydroxy-8,8,10a,12a-tétraméthyl-1-[(2R,3R)-2,3,6-trihydroxy-6-méthyl-2-heptanyl]-1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tétradécahydro-5H-cyclopenta[7,8]phénan thro[2,3-d][1,3]dioxol-5-one [French] [ACD/IUPAC Name]
5H-Cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-5-one, 1,2,3,3a,5a,6,6a,9a,10,10a,10b,11,12,12a-tetradecahydro-3a-hydroxy-8,8,10a,12a-tetramethyl-1-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethylhexyl]-, (1S,3a S,5aR,6aR,9aS,10aR,10bR,12aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 692.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.0±6.0 kJ/mol
Flash Point: 221.1±25.0 °C
Index of Refraction: 1.577
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.61
ACD/KOC (pH 5.5): 344.67
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.61
ACD/KOC (pH 7.4): 344.67
Polar Surface Area: 116 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 422.5±5.0 cm3

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