ChemSpider 2D Image | 3a,11a,16b-Trihydroxy-29-nor-8a,9b,13a,14b-dammara-17(20),24-dien-21-oic Acid 16-Acetate | C31H48O6

3a,11a,16b-Trihydroxy-29-nor-8a,9b,13a,14b-dammara-17(20),24-dien-21-oic Acid 16-Acetate

  • Molecular FormulaC31H48O6
  • Average mass516.709 Da
  • Monoisotopic mass516.345093 Da
  • ChemSpider ID4444469
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3α,4α,5α,8α,9β,11α,13α,14β,16β,17E)-16-Acetoxy-3,11-dihydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-oic acid [ACD/IUPAC Name]
(3α,4α,5α,8α,9β,11α,13α,14β,16β,17E)-16-Acetoxy-3,11-dihydroxy-4,8,14-trimethyl-18-norcholesta-17,24-dien-21-säure [German] [ACD/IUPAC Name]
3a,11a,16b-Trihydroxy-29-nor-8a,9b,13a,14b-dammara-17(20),24-dien-21-oic Acid 16-Acetate
3a,11a,16b-Trihydroxy-4a,8,14-trimethyl-18-nor-5a,8a,9b,13a,14b-cholesta-17(20),24-dien-21-oic Acid 16-Acetate
3α,11α,16β-Trihydroxy-29-nor-8α,9β,13α,14β-dammara-17(20),24-dien-21-oic acid 16-acetate
5-Heptenoic acid, 2-[(3α,4α,5α,8α,9β,11α,13α,14β,16β,17E)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methyl-, (2E)- [ACD/Index Name]
Acide (3α,4α,5α,8α,9β,11α,13α,14β,16β,17E)-16-acétoxy-3,11-dihydroxy-4,8,14-triméthyl-18-norcholesta-17,24-dién-21-oïque [French] [ACD/IUPAC Name]
(Z)-2-((3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-Acetoxy-3,11-dihydroxy-4,8,10,14-tetramethyldodecahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-6-methylhept-5-enoic acid
6990-06-3 [RN]
MFCD00865135 [MDL number]

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

C06694 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 635.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.6±6.0 kJ/mol
Flash Point: 197.7±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 143.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 688.79
ACD/KOC (pH 5.5): 1441.59
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 12.45
ACD/KOC (pH 7.4): 26.05
Polar Surface Area: 104 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 443.4±5.0 cm3

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