ChemSpider 2D Image | Methyl [(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5,10-triacetoxy-12-(3-furyl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0~1,11~.0~3,8~]heptadec-7-yl]acetate | C33H42O13

Methyl [(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5,10-triacetoxy-12-(3-furyl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadec-7-yl]acetate

  • Molecular FormulaC33H42O13
  • Average mass646.679 Da
  • Monoisotopic mass646.262512 Da
  • ChemSpider ID23310453

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

[(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5,10-Triacétoxy-12-(3-furyl)-6,6,8,11,16-pentaméthyl-14,17-dioxo-2,13-dioxatétracyclo[7.6.2.01,11.03,8]heptadéc-7-yl]acétate de méthyle [French] [ACD/IUPAC Name]
4a,10-ethano-4aH-pyrano[4,3-b][1]benzoxepin-9-acetic acid, 6,7,11-tris(acetyloxy)-1-(3-furanyl)dodecahydro-8,8,9a,11a,13-pentamethyl-3,12-dioxo-, methyl ester, (1R,4aS,5aR,6R,7S,9S,9aS,10S,11S,11aS,13R)-
4a,10-Ethano-4aH-pyrano[4,3-b][1]benzoxepin-9-acetic acid, 6,7,11-tris(acetyloxy)-1-(3-furanyl)dodecahydro-8,8,9a,11a,13-pentamethyl-3,12-dioxo-, methyl ester, (1S,4aS,5aR,6R,7S,9S,9aS,10S,11S,11aS,13 R)- [ACD/Index Name]
methyl [(1R,4aS,5aR,6R,7S,9S,9aS,10S,11S,11aS,13R)-6,7,11-tris(acetyloxy)-1-(furan-3-yl)-8,8,9a,11a,13-pentamethyl-3,12-dioxododecahydro-4a,10-ethanopyrano[4,3-b][1]benzoxepin-9-yl]acetate
Methyl [(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5,10-triacetoxy-12-(3-furyl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadec-7-yl]acetate [ACD/IUPAC Name]
Methyl-[(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5,10-triacetoxy-12-(3-furyl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadec-7-yl]acetat [German] [ACD/IUPAC Name]
cipadesin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL439409/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 701.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 377.8±32.9 °C
Index of Refraction: 1.549
Molar Refractivity: 156.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 445.16
ACD/KOC (pH 5.5): 2737.87
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 445.16
ACD/KOC (pH 7.4): 2737.87
Polar Surface Area: 171 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 491.8±5.0 cm3

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