ChemSpider 2D Image | (1S,4S,5R,6S,7R,8R,10S,12S,16R,18S,19R,22S,23R,25S,26R)-7,12,14,25-Tetrahydroxy-4-(methoxycarbonyl)-6,16-dimethyl-23-{[(2E)-2-methyl-2-butenoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1~8,15~.0~1,5 ~.0~6,18~.0~7,16~.0~10,14~.0~22,26~]heptacosane-22-carboxylic acid | C32H42O15

(1S,4S,5R,6S,7R,8R,10S,12S,16R,18S,19R,22S,23R,25S,26R)-7,12,14,25-Tetrahydroxy-4-(methoxycarbonyl)-6,16-dimethyl-23-{[(2E)-2-methyl-2-butenoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5 .06,18.07,16.010,14.022,26]heptacosane-22-carboxylic acid

  • Molecular FormulaC32H42O15
  • Average mass666.667 Da
  • Monoisotopic mass666.252380 Da
  • ChemSpider ID8707831

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 17 defined stereocentres

More details:

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

(1S,4S,5R,6S,7R,8R,10S,12S,16R,18S,19R,22S,23R,25S,26R)-7,12,14,25-Tetrahydroxy-4-(methoxycarbonyl)-6,16-dimethyl-23-{[(2E)-2-methyl-2-butenoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5 .06,18.07,16.010,14.022,26]heptacosan-22-carbonsäure [German] [ACD/IUPAC Name]
(1S,4S,5R,6S,7R,8R,10S,12S,16R,18S,19R,22S,23R,25S,26R)-7,12,14,25-Tetrahydroxy-4-(methoxycarbonyl)-6,16-dimethyl-23-{[(2E)-2-methyl-2-butenoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5 .06,18.07,16.010,14.022,26]heptacosane-22-carboxylic acid [ACD/IUPAC Name]
9,14-Methano-2H,6H-difuro[2'',3'',4'':4',5';4''',3''':1',8'a]naphtho[2',3':4,5]furo[2,3-e]furo[2,3-b]oxepin-2a,8(3H)-dicarboxylic acid, hexadecahydro-5,8c,12,13a-tetrahydroxy-8b,14a-dimethyl-3-[[(2E)- 2-methyl-1-oxo-2-buten-1-yl]oxy]-, 8-methyl ester, (2aS,3R,5S,5aS,8S,8aR,8bS,8cR,9R,10aS,12S,14aR,15aS,15bR,15cR)- [ACD/Index Name]
Acide (1S,4S,5R,6S,7R,8R,10S,12S,16R,18S,19R,22S,23R,25S,26R)-7,12,14,25-tétrahydroxy-4-(méthoxycarbonyl)-6,16-diméthyl-23-{[(2E)-2-méthyl-2-butenoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15 .01,5.06,18.07,16.010,14.022,26]heptacosane-22-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 153.6±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 217 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 79.4±5.0 dyne/cm
Molar Volume: 421.5±5.0 cm3

Click to predict properties on the Chemicalize site


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