ChemSpider 2D Image | (3beta,9beta,16beta)-4,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl (2Z)-2-methyl-2-butenoate | C32H49NO9

(3β,9β,16β)-4,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC32H49NO9
  • Average mass591.733 Da
  • Monoisotopic mass591.340759 Da
  • ChemSpider ID5257101

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(2Z)-2-Méthyl-2-buténoate de (3β,9β,16β)-4,12,14,16,17,20-hexahydroxy-4,9-époxycévan-3-yle [French] [ACD/IUPAC Name]
(3β,9β,16β)-4,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3β,9β,16β)-4,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3β,9β,16β)-4,9-epoxy-4,12,14,16,17,20-hexahydroxycevan-3-yl ester, (2Z)- [ACD/Index Name]
CEVADINE
Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(2-methyl-2-butenoate), [3β(Z),4α,16β]-
Cevane-3β,4β,12,14,16β,17,20-heptol, 4,9-epoxy-, 3-(2-methylcrotonate), (Z)-
WLN: T J6 H6 E6 D5665/TC& 3ATU C& ON TX C&OTJ EQ GQ IQ I1 M1 RQ U1 A&OV1UY1&1 B&Q

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

SDCCGMLS-0066672.P001 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 733.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.2±6.0 kJ/mol
Flash Point: 397.3±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 152.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.42
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 14.06
ACD/KOC (pH 7.4): 165.60
Polar Surface Area: 160 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 72.9±5.0 dyne/cm
Molar Volume: 418.7±5.0 cm3

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