ChemSpider 2D Image | Methyl [(1S,3S,5S,7S,8S,12S,13S)-5-acetoxy-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-15-oxo-2,14-dioxatetracyclo[7.7.1.0~1,12~.0~3,8~]heptadec-7-yl]acetate | C29H38O8

Methyl [(1S,3S,5S,7S,8S,12S,13S)-5-acetoxy-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadec-7-yl]acetate

  • Molecular FormulaC29H38O8
  • Average mass514.607 Da
  • Monoisotopic mass514.256653 Da
  • ChemSpider ID5140903

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

[(1S,3S,5S,7S,8S,12S,13S)-5-Acétoxy-13-(3-furyl)-6,6,8,12-tétraméthyl-17-méthylène-15-oxo-2,14-dioxatétracyclo[7.7.1.01,12.03,8]heptadéc-7-yl]acétate de méthyle [French] [ACD/IUPAC Name]
7,12a-Methano-2H,4H-pyrano[4,3-b][1]benzoxocin-8-acetic acid, 10-(acetyloxy)-4-(3-furanyl)undecahydro-4a,7a,9,9-tetramethyl-13-methylene-2-oxo-, methyl ester, (4S,4aS,7aS,8S,10S,11aS,12aS)- [ACD/Index Name]
Methyl [(1S,3S,5S,7S,8S,12S,13S)-5-acetoxy-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadec-7-yl]acetate [ACD/IUPAC Name]
Methyl-[(1S,3S,5S,7S,8S,12S,13S)-5-acetoxy-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylen-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadec-7-yl]acetat [German] [ACD/IUPAC Name]
3β-ACETOXYDEOXYANGOLENSIC ACID, METHYL ESTER

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

DivK1c_006807 [DBID]
KBio1_001751 [DBID]
KBio2_001191 [DBID]
KBio2_003759 [DBID]
KBio2_006327 [DBID]
KBio3_000986 [DBID]
KBioGR_001800 [DBID]
KBioSS_001191 [DBID]
SDCCGMLS-0066441.P001 [DBID]
SPBio_000569 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 600.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.2±31.5 °C
Index of Refraction: 1.551
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2431.63
ACD/KOC (pH 5.5): 9230.41
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2431.63
ACD/KOC (pH 7.4): 9230.41
Polar Surface Area: 101 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 418.8±5.0 cm3

Click to predict properties on the Chemicalize site


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