ChemSpider 2D Image | (2Z)-5-[(1R,3R,4aR,5S,7R,8aS)-3-Acetoxy-5-(acetoxymethyl)-7-hydroxy-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-3-methyl-2-penten-1-yl acetate | C26H40O7

(2Z)-5-[(1R,3R,4aR,5S,7R,8aS)-3-Acetoxy-5-(acetoxymethyl)-7-hydroxy-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-3-methyl-2-penten-1-yl acetate

  • Molecular FormulaC26H40O7
  • Average mass464.592 Da
  • Monoisotopic mass464.277405 Da
  • ChemSpider ID23326476

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2Z)-5-[(1R,3R,4aR,5S,7R,8aS)-3-Acetoxy-5-(acetoxymethyl)-7-hydroxy-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]-3-methyl-2-penten-1-yl-acetat [German] [ACD/IUPAC Name]
(2Z)-5-[(1R,3R,4aR,5S,7R,8aS)-3-Acetoxy-5-(acetoxymethyl)-7-hydroxy-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-3-methyl-2-penten-1-yl acetate [ACD/IUPAC Name]
2,6-Naphthalenediol, 8-[(acetyloxy)methyl]-4-[(3Z)-5-(acetyloxy)-3-methyl-3-penten-1-yl]decahydro-4a,8-dimethyl-3-methylene-, 2-acetate, (2R,4R,4aS,6R,8S,8aR)- [ACD/Index Name]
Acétate de (2Z)-5-[(1R,3R,4aR,5S,7R,8aS)-3-acétoxy-5-(acétoxyméthyl)-7-hydroxy-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]-3-méthyl-2-pentén-1-yle [French] [ACD/IUPAC Name]
(2Z)-5-{(1R,3R,4aR,5S,7R,8aS)-3-(acetyloxy)-5-[(acetyloxy)methyl]-7-hydroxy-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl}-3-methylpent-2-en-1-yl acetate
7α,15, 19-triacetoxy-2α-hydroxylabda-8(17),(13Z)-diene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452749/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 530.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.6±6.0 kJ/mol
Flash Point: 164.4±23.6 °C
Index of Refraction: 1.513
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1348.87
ACD/KOC (pH 5.5): 6053.83
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1348.87
ACD/KOC (pH 7.4): 6053.83
Polar Surface Area: 99 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 414.7±5.0 cm3

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