Found 28 results

Search term: MF = 'C_{39}H_{52}O_{7}'
ChemSpider 2D Image | (3S,5R)-3-[(1R,2R,3R,5R,6R,9S,14S,15R,17R,18S,19S)-3,17-Dihydroxy-9-(4-methoxyphenyl)-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.0~1,18~.0~2,15~.0~5,14~.0~6,11~]docos-11-en-19-yl]-5-[(1E)-3-hydroxy-2-meth yl-1-propen-1-yl]dihydro-2(3H)-furanone | C39H52O7

(3S,5R)-3-[(1R,2R,3R,5R,6R,9S,14S,15R,17R,18S,19S)-3,17-Dihydroxy-9-(4-methoxyphenyl)-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-5-[(1E)-3-hydroxy-2-meth yl-1-propen-1-yl]dihydro-2(3H)-furanone

  • Molecular FormulaC39H52O7
  • Average mass632.826 Da
  • Monoisotopic mass632.371277 Da
  • ChemSpider ID9723875

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3S,5R)-3-[(1R,2R,3R,5R,6R,9S,14S,15R,17R,18S,19S)-3,17-Dihydroxy-9-(4-methoxyphenyl)-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-5-[(1E)-3-hydroxy-2-meth yl-1-propen-1-yl]dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3S,5R)-3-[(1R,2R,3R,5R,6R,9S,14S,15R,17R,18S,19S)-3,17-Dihydroxy-9-(4-methoxyphenyl)-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-5-[(1E)-3-hydroxy-2-meth yl-1-propen-1-yl]dihydro-2(3H)-furanone [ACD/IUPAC Name]
(3S,5R)-3-[(1R,2R,3R,5R,6R,9S,14S,15R,17R,18S,19S)-3,17-Dihydroxy-9-(4-méthoxyphényl)-2,6,14-triméthyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-én-19-yl]-5-[(1E)-3-hydroxy-2-méth yl-1-propén-1-yl]dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, dihydro-5-[(1E)-3-hydroxy-2-methyl-1-propen-1-yl]-3-[(3S,6aS,6bR,8R,8aS,9S,11aR,11bR,12R,13aR,13bR)-3,4,6,6a,6b,7,8,10,11,11b,12,13,13a,13b-tetradecahydro-8,12-dihydroxy-3-(4-methoxyph enyl)-6a,11b,13b-trimethyl-1H,9H-8a,11a-methanocyclopenta[7,8]phenanthro[1,2-c]pyran-9-yl]-, (3S,5R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL448039/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 787.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.1±3.0 kJ/mol
Flash Point: 242.3±26.4 °C
Index of Refraction: 1.625
Molar Refractivity: 174.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3176.87
ACD/KOC (pH 5.5): 11177.01
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3176.87
ACD/KOC (pH 7.4): 11177.01
Polar Surface Area: 105 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 493.4±5.0 cm3

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