ChemSpider 2D Image | Methyl [(1S,5S,7S,8S,16S)-5,11-diacetoxy-13-(3-furyl)-16-hydroxy-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 | C31H40O11

Methyl [(1S,5S,7S,8S,16S)-5,11-diacetoxy-13-(3-furyl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadec-7-yl]acetate

  • Molecular FormulaC31H40O11
  • Average mass588.643 Da
  • Monoisotopic mass588.257080 Da
  • ChemSpider ID319958

  • defined stereocentres - 5 of 10 defined stereocentres

More details:

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

[(1S,5S,7S,8S,16S)-5,11-Diacétoxy-13-(3-furyl)-16-hydroxy-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, 5,10-bis(acetyloxy)-4-(3-furanyl)undecahydro-1-hydroxy-4a,7a,9,9-tetramethyl-13-methylene-2-oxo-, methyl ester, (1S,7aS,8S,10S,12aS)- [ACD/Index Name]
Methyl [(1S,5S,7S,8S,16S)-5,11-diacetoxy-13-(3-furyl)-16-hydroxy-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,5S,7S,8S,16S)-5,11-diacetoxy-13-(3-furyl)-16-hydroxy-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]
133585-55-4 [RN]
Sandoricin

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

NCI60_006595 [DBID]
NSC622491 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 355.1±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 146.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1091.83
ACD/KOC (pH 5.5): 5203.68
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1091.81
ACD/KOC (pH 7.4): 5203.61
Polar Surface Area: 148 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 452.1±5.0 cm3

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