ChemSpider 2D Image | CIMIRACEMOSIDE B (C36) | C36H58O9

CIMIRACEMOSIDE B (C36)

  • Molecular FormulaC36H58O9
  • Average mass634.840 Da
  • Monoisotopic mass634.408081 Da
  • ChemSpider ID28639026

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-Hydroxy-22-(2-methoxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-9-yl α-L- arabinopyranoside [ACD/IUPAC Name]
(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-Hydroxy-22-(2-methoxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-9-yl-α-L- arabinopyranosid [German] [ACD/IUPAC Name]
343249-40-1 [RN]
CIMIRACEMOSIDE B (C36)
α-L-Arabinopyranoside de (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-méthoxy-2-propanyl)-3,8,8,17,19-pentaméthyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.0 12,14]tétracos-9-yle [French] [ACD/IUPAC Name]
α-L-Arabinopyranoside, (2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-heptadecahydro-13-hydroxy-11-(1-methoxy-1-methylethyl)-1,1,7a,8,13a-pentamethyl-10,12a-epoxy-2H,5H-cyclopropa[1',8'a] naphth[2',1':4,5]indeno[2,1-b]oxepin-2-yl [ACD/Index Name]
(2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-methoxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepin-2
(2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-methoxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl α-L-arabinopyranoside
25-O-methoxycimigenol 3-O-α-L-arabinopyranoside
-yl α-L-arabinopyranoside

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

3TG3M7GRP4 [DBID]
UNII:3TG3M7GRP4 [DBID]
  • Miscellaneous

    • Chemical Class:

      A triterpene glycoside that consists of 25-<element>O</element>-methoxycimigenol attached to a <stereo>alpha</stereo>-<stereo>L</stereo>-arabinopyranosyl residue at position 3 via a glycosidic linkage . Isolated from the rhizomes of <ital>Cimicifuga racemosa</ital>, it exhibits cytotoxic activities. ChEBI CHEBI:66702
      A triterpene glycoside that consists of 25-O-methoxycimigenol attached to a alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. Isolated from the rhizomes of Cimicifuga racemosa, it exhibits cytotoxic activities. ChEBI CHEBI:66702
      A triterpene glycoside that consists of 25-O-methoxycimigenol attached to a alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage; . Isolated from the rhizomes of Cimicifuga racemosa , it exhibits cytotoxic activities. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66702

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

Density: 1.3±0.1 g/cm3
Boiling Point: 730.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.7±6.0 kJ/mol
Flash Point: 395.4±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 167.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 768.92
ACD/KOC (pH 5.5): 4048.69
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 768.92
ACD/KOC (pH 7.4): 4048.67
Polar Surface Area: 127 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 494.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement