ChemSpider 2D Image | Sapintoxin D | C30H37NO8

Sapintoxin D

  • Molecular FormulaC30H37NO8
  • Average mass539.617 Da
  • Monoisotopic mass539.251892 Da
  • ChemSpider ID102912
  • defined stereocentres - 8 of 8 defined stereocentres


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Featured data source



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

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benz oate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl-2-(methylamino)benz oat [German] [ACD/IUPAC Name]
2-(Méthylamino)benzoate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acétoxy-4a,7b-dihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1,2-e]azul én-9-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(methylamino)-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1, 2-e]azulen-9-yl ester [ACD/Index Name]
Sapintoxin D
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benz
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benzoate
(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-14-yl 2-(methylamino)benzoate
5,9,11-trihydroxyprosta-6E,14Z-dien-1-oate
5,9,11-Trihydroxyprosta-6E,14Z-dien-1-Oic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 7233 [DBID]
  • Miscellaneous
    • Chemical Class:

      A phorbol ester consisting of phorbol that is acylated at positions 12 and 13 by 2-(methylamino)benzoyl and acetyl groups respectively. ChEBI CHEBI:72442

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

Density: 1.4±0.1 g/cm3
Boiling Point: 695.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 374.6±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 141.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1114.75
ACD/KOC (pH 5.5): 5278.98
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1116.55
ACD/KOC (pH 7.4): 5287.49
Polar Surface Area: 142 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 398.2±5.0 cm3

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