ChemSpider 2D Image | (3S,4R,4aR,6aS,7aS,8R,9aR,11R,13aS,13bR,15aS,15bR)-3,11-Diacetoxy-7a,8-dihydroxy-4,6a,10,10,13a,15b-hexamethyldocosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalene-4-carboxylic acid | C34H54O8

(3S,4R,4aR,6aS,7aS,8R,9aR,11R,13aS,13bR,15aS,15bR)-3,11-Diacetoxy-7a,8-dihydroxy-4,6a,10,10,13a,15b-hexamethyldocosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalene-4-carboxylic acid

  • Molecular FormulaC34H54O8
  • Average mass590.788 Da
  • Monoisotopic mass590.381897 Da
  • ChemSpider ID9289734

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3S,4R,4aR,6aS,7aS,8R,9aR,11R,13aS,13bR,15aS,15bR)-3,11-Diacetoxy-7a,8-dihydroxy-4,6a,10,10,13a,15b-hexamethyldocosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalene-4-carboxylic acid [ACD/IUPAC Name]
(3S,4R,4aR,6aS,7aS,8R,9aR,11R,13aS,13bR,15aS,15bR)-3,11-Diacetoxy-7a,8-dihydroxy-4,6a,10,10,13a,15b-hexamethyldocosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalin-4-carbonsäure [German] [ACD/IUPAC Name]
1H-Cyclohepta[1,2-a:5,4-a']dinaphthalene-4-carboxylic acid, 3,11-bis(acetyloxy)docosahydro-7a,8-dihydroxy-4,6a,10,10,13a,15b-hexamethyl-, (3S,4R,4aR,6aS,7aS,8R,9aR,11R,13aS,13bR,15aS,15bR)- [ACD/Index Name]
Acide (3S,4R,4aR,6aS,7aS,8R,9aR,11R,13aS,13bR,15aS,15bR)-3,11-diacétoxy-7a,8-dihydroxy-4,6a,10,10,13a,15b-hexaméthyldocosahydro-1H-naphto[2',1':4,5]cyclohepta[1,2-a]naphtalène-4-carboxylique [French] [ACD/IUPAC Name]
(3S,4R,4aR,6aS,7aS,8R,9aR,11R,13aS,13bR,15aS,15bR)-3,11-bis(acetyloxy)-7a,8-dihydroxy-4,6a,10,10,13a,15b-hexamethyldocosahydro-1H-cyclohepta[1,2-a:5,4-a']dinaphthalene-4-carboxylic acid
(3S,4R,4aR,6aS,7aS,8R,9aR,11R,13aS,13bR,15aS,15bR)-3,11-Diacetoxy-7a,8-dihydroxy-4,6a,10,10,13a,15b-hexamethyl-docosahydro-cyclohepta[1,2-a;5,4-a']dinaphthalene-4-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453242/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±6.0 kJ/mol
Flash Point: 193.0±25.0 °C
Index of Refraction: 1.556
Molar Refractivity: 157.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 2106.86
ACD/KOC (pH 5.5): 3697.43
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 34.55
ACD/KOC (pH 7.4): 60.64
Polar Surface Area: 130 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 490.5±5.0 cm3

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