ChemSpider 2D Image | (1S,3R,5S,6S,7S,8R,10S,13S,14S,15R,17S,18R,19S,20R,21R,24R,27R,30R,31R,34R,35R,39S)-6,7,13,14,18,19,20-Heptahydroxy-30-{(1S)-1-[(2S,3S)-3-isobutyl-2-oxiranyl]ethyl}-31,35-dimethyl-2,4,9,11,16,23,40-he ptaoxaoctacyclo[22.13.2.1~17,21~.0~3,8~.0~10,15~.0~26,34~.0~27,31~.0~35,39~]tetracont-25-ene-5-carboxylic acid | C44H68O17

(1S,3R,5S,6S,7S,8R,10S,13S,14S,15R,17S,18R,19S,20R,21R,24R,27R,30R,31R,34R,35R,39S)-6,7,13,14,18,19,20-Heptahydroxy-30-{(1S)-1-[(2S,3S)-3-isobutyl-2-oxiranyl]ethyl}-31,35-dimethyl-2,4,9,11,16,23,40-he ptaoxaoctacyclo[22.13.2.117,21.03,8.010,15.026,34.027,31.035,39]tetracont-25-ene-5-carboxylic acid

  • Molecular FormulaC44H68O17
  • Average mass869.000 Da
  • Monoisotopic mass868.445679 Da
  • ChemSpider ID35517081

  • defined stereocentres - 25 of 25 defined stereocentres

More details:

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

(1S,3R,5S,6S,7S,8R,10S,13S,14S,15R,17S,18R,19S,20R,21R,24R,27R,30R,31R,34R,35R,39S)-6,7,13,14,18,19,20-Heptahydroxy-30-{(1S)-1-[(2S,3S)-3-isobutyl-2-oxiranyl]ethyl}-31,35-dimethyl-2,4,9,11,16,23,40-he ;ptaoxaoctacyclo[22.13.2.117,21.03,8.010,15.026,34.027,31.035,39]tetracont-25-en-5-carbonsäure [German] [ACD/IUPAC Name]
(1S,3R,5S,6S,7S,8R,10S,13S,14S,15R,17S,18R,19S,20R,21R,24R,27R,30R,31R,34R,35R,39S)-6,7,13,14,18,19,20-Heptahydroxy-30-{(1S)-1-[(2S,3S)-3-isobutyl-2-oxiranyl]ethyl}-31,35-dimethyl-2,4,9,11,16,23,40-he ;ptaoxaoctacyclo[22.13.2.117,21.03,8.010,15.026,34.027,31.035,39]tetracont-25-ene-5-carboxylic acid [ACD/IUPAC Name]
6,10-Epoxy-19,21-ethano-2H,14H,24H-cyclopenta[5,6]naphtho[2,3-j]dipyrano[3,2-b:3',2'-e][1,4,7,12]tetraoxacyclooctadecin-24-carboxylic acid, 3,4,4a,6,7,8,9,10,11,12a,13b,15,16,16a,17,18,18a,19,19a,20,2 1,22a,25,26,26a,27a-hexacosahydro-3,4,7,8,9,25,26-heptahydroxy-16a,19-dimethyl-16-[(1S)-1-[(2S,3S)-3-(2-methylpropyl)oxiranyl]ethyl]-, (3S,4S,4aR,6S,7R,8S,9R,10R,12aR,13bR,16R,16aR,18aR,19R,19aS,21S,2 2aR,24S,25S,26S,26aR,27aS)- [ACD/Index Name]
Acide (1S,3R,5S,6S,7S,8R,10S,13S,14S,15R,17S,18R,19S,20R,21R,24R,27R,30R,31R,34R,35R,39S)-6,7,13,14,18,19,20-heptahydroxy-30-{(1S)-1-[(2S,3S)-3-isobutyl-2-oxiranyl]éthyl}-31,35-diméthyl-2,4,9,11,16,23 ;,40-heptaoxaoctacyclo[22.13.2.117,21.03,8.010,15.026,34.027,31.035,39]tétracont-25-ène-5-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 212.9±0.4 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 8.86
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 17.17
ACD/KOC (pH 5.5): 40.06
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 6.02
Polar Surface Area: 256 Å2
Polarizability: 84.4±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 604.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement