ChemSpider 2D Image | (3beta,15alpha,16alpha,21beta,22alpha)-3,15,16,28-Tetrahydroxyolean-12-ene-21,22-diyl (2Z,2'E)bis(2-methyl-2-butenoate) | C40H62O8

(3β,15α,16α,21β,22α)-3,15,16,28-Tetrahydroxyolean-12-ene-21,22-diyl (2Z,2'E)bis(2-methyl-2-butenoate)

  • Molecular FormulaC40H62O8
  • Average mass670.916 Da
  • Monoisotopic mass670.444458 Da
  • ChemSpider ID4943025

  • 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

(2Z,2'E)Bis(2-méthyl-2-buténoate) de (3β,15α,16α,21β,22α)-3,15,16,28-tétrahydroxyoléan-12-ène-21,22-diyle [French] [ACD/IUPAC Name]
(3β,15α,16α,21β,22α)-3,15,16,28-Tetrahydroxyolean-12-en-21,22-diyl-(2Z,2'E)bis(2-methyl-2-butenoat) [German] [ACD/IUPAC Name]
(3β,15α,16α,21β,22α)-3,15,16,28-Tetrahydroxyolean-12-ene-21,22-diyl (2Z,2'E)bis(2-methyl-2-butenoate) [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3β,15α,16α,21β,22α)-3,15,16,28-tetrahydroxyolean-12-ene-21,22-diyl ester, (2Z,2'E)- [ACD/Index Name]
(3R,4R,4AR,5S,6R,6AS,6BR,8AR,10S,12AR,12BR,14BS)-5,6,10-TRIHYDROXY-4A-(HYDROXYMETHYL)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-3-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICEN-4-YL (2E)-2-METHYLBUT-2-ENOATE
(3R,4R,4AR,5S,6R,6AS,6BR,8AR,10S,12AR,12BR,14BS)-5,6,10-TRIHYDROXY-4A-(HYDROXYMETHYL)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-3-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICEN-4-YL (2E)-2-METHYLBUT-2-ENOATE
21,22-Darb
21,22-Di-O-angeloyl-R(1)-barrigenol
92948-00-0 [RN]
Olean-12-ene-3,15,16,21,22,28-hexol, 3-azido-7,12-dihydroxy-N-(2-(2-(iodo-125I)-1H-imidazol-4-yl)ethyl)-, (3β,15α,16α,21β(Z),22α(Z))-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 708.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.5±6.0 kJ/mol
Flash Point: 204.8±26.4 °C
Index of Refraction: 1.569
Molar Refractivity: 185.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 9.54
ACD/LogD (pH 5.5): 8.46
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 949972.88
ACD/LogD (pH 7.4): 8.46
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 949971.81
Polar Surface Area: 134 Å2
Polarizability: 73.7±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 567.2±5.0 cm3

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