ChemSpider 2D Image | (6R,7E)-6-Methyl-8-[(1S,4Z,6Z,8E,10R,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.1~12,16~.1~20,24~.0~1 0,14~]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-7-nonenoic acid | C47H66O11

(6R,7E)-6-Methyl-8-[(1S,4Z,6Z,8E,10R,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.01 0,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-7-nonenoic acid

  • Molecular FormulaC47H66O11
  • Average mass807.020 Da
  • Monoisotopic mass806.460510 Da
  • ChemSpider ID25058934

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(6R,7E)-6-Methyl-8-[(1S,4Z,6Z,8E,10R,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.01 0,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-7-nonenoic acid [ACD/IUPAC Name]
(6R,7E)-6-Methyl-8-[(1S,4Z,6Z,8E,10R,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.01 0,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-7-nonensäure [German] [ACD/IUPAC Name]
Acide (6R,7E)-6-méthyl-8-[(1S,4Z,6Z,8E,10R,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-diméthyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,2 4.010,14]tétraconta-4,6,8,17,27,31,37-heptaén-36-yl]-7-nonénoïque [French] [ACD/IUPAC Name]
Sorangicin A
SRN

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

Density: 1.1±0.1 g/cm3
Boiling Point: 959.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.4±6.0 kJ/mol
Flash Point: 278.1±27.8 °C
Index of Refraction: 1.522
Molar Refractivity: 220.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 3215.27
ACD/KOC (pH 5.5): 6618.69
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 51.37
ACD/KOC (pH 7.4): 105.75
Polar Surface Area: 161 Å2
Polarizability: 87.6±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 723.9±3.0 cm3

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