ChemSpider 2D Image | (1R,5aR,6aR,9aR,10aS,11R,12R,12aR)-11-Hydroxy-6,6,8,8,10a,12a-hexamethyl-1-[(2R)-6-methyl-5-methylene-2-heptanyl]-2,4,5,5a,6,6a,9a,10,10a,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3] dioxol-12-yl acetate | C35H54O5

(1R,5aR,6aR,9aR,10aS,11R,12R,12aR)-11-Hydroxy-6,6,8,8,10a,12a-hexamethyl-1-[(2R)-6-methyl-5-methylene-2-heptanyl]-2,4,5,5a,6,6a,9a,10,10a,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3] dioxol-12-yl acetate

  • Molecular FormulaC35H54O5
  • Average mass554.800 Da
  • Monoisotopic mass554.397095 Da
  • ChemSpider ID2280616

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,5aR,6aR,9aR,10aS,11R,12R,12aR)-11-Hydroxy-6,6,8,8,10a,12a-hexamethyl-1-[(2R)-6-methyl-5-methylen-2-heptanyl]-2,4,5,5a,6,6a,9a,10,10a,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]d ioxol-12-yl-acetat [German] [ACD/IUPAC Name]
(1R,5aR,6aR,9aR,10aS,11R,12R,12aR)-11-Hydroxy-6,6,8,8,10a,12a-hexamethyl-1-[(2R)-6-methyl-5-methylene-2-heptanyl]-2,4,5,5a,6,6a,9a,10,10a,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3] dioxol-12-yl acetate [ACD/IUPAC Name]
1H-Cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxole-11,12-diol, 1-[(1R)-1,5-dimethyl-4-methylenehexyl]-2,4,5,5a,6,6a,9a,10,10a,11,12,12a-dodecahydro-6,6,8,8,10a,12a-hexamethyl-, 12-acetate, (1R,5aR,6aR,9a R,10aS,11R,12R,12aR)- [ACD/Index Name]
Acétate de (1R,5aR,6aR,9aR,10aS,11R,12R,12aR)-11-hydroxy-6,6,8,8,10a,12a-hexaméthyl-1-[(2R)-6-méthyl-5-méthylène-2-heptanyl]-2,4,5,5a,6,6a,9a,10,10a,11,12,12a-dodécahydro-1H-cyclopenta[7,8]phénanthro[ 2,3-d][1,3]dioxol-12-yle [French] [ACD/IUPAC Name]
(1R,5aR,6aR,9aR,10aS,11R,12R,12aR)-11-hydroxy-6,6,8,8,10a,12a-hexamethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,4,5,5a,6,6a,9a,10,10a,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-12-yl acetate
17-[(1R)-1-Methyl-4-(methylethyl)pent-4-enyl](2S,4R,8R,10R,17R,18R,19R,20R)-20-hydroxy-2,6,6,9,9,18-hexamethyl-5,7-dioxapentacyclo[11.7.0.0<2,10>.0<4,8>.0<14,18>]icosa-1(13),14-dien-19-yl acetate
1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxole-11,12-diol, 1-[(1R)-1,5-dimethyl-4-methylenehexyl]-2,4,5,5a,6,6a,9a,10,10a,11,12,12a-dodecahydro-6,6,8,8,10a,12a-hexamethyl-, 12-acetate, (1R,5aR,6aR,9aR,10aS,11R,12R,12aR)-
Acetic acid (1R,5aR,8R,9R,10aS,11R,12R,12aR)-1-((R)-1,5-dimethyl-4-methylene-hexyl)-11-hydroxy-6,6,8,8,10a,12a-hexamethyl-2,4,5,5a,6,6a,9a,10,10a,11,12,12a-dodecahydro-1H-7,9-dioxa-dicyclopenta[a,h]phenanthren-12-yl ester
CHEMBL455285

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

AIDS218001 [DBID]
AIDS-218001 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 608.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 180.2±25.0 °C
Index of Refraction: 1.543
Molar Refractivity: 159.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 8.10
ACD/BCF (pH 5.5): 837249.50
ACD/KOC (pH 5.5): 604155.06
ACD/LogD (pH 7.4): 8.10
ACD/BCF (pH 7.4): 837249.50
ACD/KOC (pH 7.4): 604155.06
Polar Surface Area: 65 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 505.7±5.0 cm3

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