ChemSpider 2D Image | (1R,3S,7S,8S,10S,12S,15Z,18R)-7-Hydroxy-12-{(1S,2E)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-3-methyl-5-methylene-9,13,22-trioxatricyclo[16.3.1.0~8,10~]docosa-15,19-dien-14 -one | C31H44O7

(1R,3S,7S,8S,10S,12S,15Z,18R)-7-Hydroxy-12-{(1S,2E)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-3-methyl-5-methylene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14 -one

  • Molecular FormulaC31H44O7
  • Average mass528.677 Da
  • Monoisotopic mass528.308716 Da
  • ChemSpider ID9039657

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,3S,7S,8S,10S,12S,15Z,18R)-7-Hydroxy-12-{(1S,2E)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-3-methyl-5-methylen-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14- on [German] [ACD/IUPAC Name]
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-Hydroxy-12-{(1S,2E)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-3-methyl-5-methylene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14 -one [ACD/IUPAC Name]
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-Hydroxy-12-{(1S,2E)-1-méthoxy-3-[(2S)-4-méthyl-3,6-dihydro-2H-pyran-2-yl]-2-propén-1-yl}-3-méthyl-5-méthylène-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dién-14 -one [French] [ACD/IUPAC Name]
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-{(1S,2E)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-en-1-yl}-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (non-preferred name)
(Z)-(1R,3S,7S,8S,10S,12S,18R)-7-Hydroxy-12-[(E)-(S)-1-methoxy-3-((S)-4-methyl-3,6-dihydro-2H-pyran-2-yl)-allyl]-3-methyl-5-methylene-9,13,22-trioxa-tricyclo[16.3.1.0*8,10*]docosa-15,19-dien-14-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL421999/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 690.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.7±6.0 kJ/mol
Flash Point: 219.0±25.0 °C
Index of Refraction: 1.553
Molar Refractivity: 146.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 963.14
ACD/KOC (pH 5.5): 4756.91
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 963.14
ACD/KOC (pH 7.4): 4756.91
Polar Surface Area: 87 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 458.1±5.0 cm3

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