ChemSpider 2D Image | anabsinthin | C30H40O6

anabsinthin

  • Molecular FormulaC30H40O6
  • Average mass496.635 Da
  • Monoisotopic mass496.282501 Da
  • ChemSpider ID23326395

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1S,2R,5S,8S,9S,12S,13R,14S,15R,17S,19S,22S,23S,26S,27R)-12-Hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-en-7,24-dion [German] [ACD/IUPAC Name]
(1S,2R,5S,8S,9S,12S,13R,14S,15R,17S,19S,22S,23S,26S,27R)-12-Hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dion e [ACD/IUPAC Name]
(1S,2R,5S,8S,9S,12S,13R,14S,15R,17S,19S,22S,23S,26S,27R)-12-Hydroxy-3,8,12,17,19,23-hexaméthyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ène-7,24-dion e [French] [ACD/IUPAC Name]
6903-12-4 [RN]
9H-6,9,16b-Metheno-4H-furo[2'',3'':3',4']cyclohept[1',2':1,2]indeno[5,4-b]furo[2,3-d]oxocin-2,14(3H,9aH)-dione, 3a,5,6,7a,8,9b,10,11,12,12a,13,15a,16a,16c-tetradecahydro-10-hydroxy-3,6,7a,10,13,16-hex amethyl-, (3S,3aS,6S,7aS,9R,9aS,9bR,10S,12aS,13S,15aS,16aR,16bS,16cS,17R)- [ACD/Index Name]
anabsinthin
(3S,3aS,6S,9R,9aS,9bR,10S,12aS,13S,15aS,16aR,16bS,16cS,17R)-10-hydroxy-3,6,7a,10,13,16-hexamethyl-3a,5,6,9,9a,9b,10,11,12,12a,13,15a,16a,16c-tetradecahydro-4H,7aH-6,9,16b-(methanetriyl)furo[2'',3'':3',4']cyclohepta[1',2':1,2]indeno[5,4-b]furo[2,3-d]oxocine-2,14(3H,8H)-dione
9H-6,9,16b-metheno-4H-furo[2'',3'':3',4']cyclohept[1',2':1,2]indeno[5,4-b]furo[2,3-d]oxocin-2,14(3H,9aH)-dione, 3a,5,6,7a,8,9b,10,11,12,12a,13,15a,16a,16c-tetradecahydro-10-hydroxy-3,6,7a,10,13,16-hexamethyl-, (3S,3aS,6S,9R,9aS,9bR,10S,12aS,13S,15aS,16aR,16bS,16cS,17R)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL502386/
UNII-7HI090W6CT

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.606
Molar Refractivity: 130.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.21
ACD/KOC (pH 5.5): 714.97
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.21
ACD/KOC (pH 7.4): 714.97
Polar Surface Area: 82 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 379.3±5.0 cm3

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