ChemSpider 2D Image | Caudatin 3-O-β-cymaropyranoside | C35H54O10

Caudatin 3-O-β-cymaropyranoside

  • Molecular FormulaC35H54O10
  • Average mass634.797 Da
  • Monoisotopic mass634.371704 Da
  • ChemSpider ID28532945

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2E)-3,4-Diméthyl-2-penténoate de (3β,12β,14β,17α)-3-[(2,6-didésoxy-3-O-méthyl-β-D-ribo-hexopyranosyl)oxy]-8,14,17-trihydroxy-20-oxoprégn-5-én-12-yle [French] [ACD/IUPAC Name]
(3β,12β,14β,17α)-3-[(2,6-Dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3,4-dimethyl-2-pentenoate [ACD/IUPAC Name]
(3β,12β,14β,17α)-3-[(2,6-Didesoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl-(2E)-3,4-dimethyl-2-pentenoat [German] [ACD/IUPAC Name]
182363-54-8 [RN]
2-Pentenoic acid, 3,4-dimethyl-, (3β,12β,14β,17α)-3-[(2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl ester, (2E)- [ACD/Index Name]
Caudatin 3-O-β-cymaropyranoside
caudatin-3-O-β-cymaropyranoside
(3β,12β,14β,17α)-3-[(2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3,4-dimethylpent-2-enoate
  • Miscellaneous

    • Chemical Class:

      A steroid glycoside that is 3,8,12,14,17-pentahydroxypregn-5-en-20-one esterified at position 12 by (2<stereo>E</stereo>)-3,4-dimethylpent-2-enoic acid and glycosylated at the 3<stereo>beta</stereo>-h ydroxy group by <stereo>beta</stereo>-cymaropyranose (the 3<stereo>beta</stereo>,12<stereo>beta</stereo>,14<stereo>beta</stereo>,17<stereo>alpha</stereo> stereoisomer). It is isolated from the roots o f <ital>Cynanchum auriculatum</ital> and displays antineoplastic activity. ChEBI CHEBI:65603
      A steroid glycoside that is 3,8,12,14,17-pentahydroxypregn-5-en-20-one esterified at position 12 by (2E)-3,4-dimethylpent-2-enoic acid and glycosylated at the 3beta-h; ydroxy group by beta-cymaropyran ose (the 3beta,12beta,14beta,17alpha stereoisomer). It is isolated from the roots o; f Cynanchum auriculatum and displays antineoplastic activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65603
      A steroid glycoside that is 3,8,12,14,17-pentahydroxypregn-5-en-20-one esterified at position 12 by (2E)-3,4-dimethylpent-2-enoic acid and glycosylated at the 3beta-hydroxy group by beta-cymaropyranos e (the 3beta,12beta,14beta,17alpha stereoisomer). It is isolated from the roots of Cynanchum auriculatum and displays antineoplastic activity. ChEBI CHEBI:65603

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

Density: 1.3±0.1 g/cm3
Boiling Point: 722.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.5±6.0 kJ/mol
Flash Point: 218.5±26.4 °C
Index of Refraction: 1.573
Molar Refractivity: 166.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 385.25
ACD/KOC (pH 5.5): 2468.74
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 385.23
ACD/KOC (pH 7.4): 2468.65
Polar Surface Area: 152 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 505.3±5.0 cm3

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