ChemSpider 2D Image | (3S,5R)-5-[(1E)-3-Hydroxy-2-methyl-1-propen-1-yl]-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18S,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.0~1,18~.0~2,15~.0~5,14~.0~6,11~]docosa-11,16-dien-19- yl]dihydro-2(3H)-furanone | C38H48O5

(3S,5R)-5-[(1E)-3-Hydroxy-2-methyl-1-propen-1-yl]-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18S,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19- yl]dihydro-2(3H)-furanone

  • Molecular FormulaC38H48O5
  • Average mass584.785 Da
  • Monoisotopic mass584.350159 Da
  • ChemSpider ID4579707

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3S,5R)-5-[(1E)-3-Hydroxy-2-methyl-1-propen-1-yl]-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18S,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19- yl]dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3S,5R)-5-[(1E)-3-Hydroxy-2-methyl-1-propen-1-yl]-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18S,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19- yl]dihydro-2(3H)-furanone [ACD/IUPAC Name]
(3S,5R)-5-[(1E)-3-Hydroxy-2-méthyl-1-propén-1-yl]-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18S,19S)-3-hydroxy-2,6,14-triméthyl-9-phényl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dién-19- yl]dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, 3-[(3S,6aS,6bR,8aS,9S,11aS,11bR,12R,13aR,13bR)-3,4,6,6a,6b,10,11,11b,12,13,13a,13b-dodecahydro-12-hydroxy-6a,11b,13b-trimethyl-3-phenyl-1H,9H-8a,11a-methanocyclopenta[7,8]phenanthro[1, 2-c]pyran-9-yl]dihydro-5-[(1E)-3-hydroxy-2-methyl-1-propen-1-yl]-, (3S,5R)- [ACD/Index Name]
(3S,5R)-5-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-3-[(3S,6aS,6bR,8aS,9S,11aS,11bR,12R,13aR,13bR)-12-hydroxy-6a,11b,13b-trimethyl-3-phenyl-3,4,6,6a,6b,10,11,11b,12,13,13a,13b-dodecahydro-1H,9H-8a,11a-methanocyclopenta[5,6]naphtho[1,2-h]isochromen-9-yl]dihydrofuran-2(3H)-one
2(3H)-furanone, 3-[(3S,6aS,6bR,8aS,9S,11aS,11bR,12R,13aR,13bR)-3,4,6,6a,6b,10,11,11b,12,13,13a,13b-dodecahydro-12-hydroxy-6a,11b,13b-trimethyl-3-phenyl-1H,9H-8a,11a-methanocyclopenta[7,8]phenanthro[1,2-c]pyran-9-yl]dihydro-5-[(1E)-3-hydroxy-2-methyl-1-propen-1-yl]-, (3S,5R)-
Dichapetalin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453157/

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

NSC683690 [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: 733.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 228.1±26.4 °C
Index of Refraction: 1.631
Molar Refractivity: 166.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23846.87
ACD/KOC (pH 5.5): 47309.80
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23846.87
ACD/KOC (pH 7.4): 47309.80
Polar Surface Area: 76 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 467.5±5.0 cm3

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