ChemSpider 2D Image | NEOCIMICIGENOSIDE A | C37H58O10

NEOCIMICIGENOSIDE A

  • Molecular FormulaC37H58O10
  • Average mass662.850 Da
  • Monoisotopic mass662.403015 Da
  • ChemSpider ID24687927

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-9-(α-L-Arabinopyranosyloxy)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacos-2 
2-yl acetate [ACD/IUPAC Name]
(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-9-(α-L-Arabinopyranosyloxy)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacos-2 
2-yl-acetat [German] [ACD/IUPAC Name]
876726-03-3 [RN]
Acétate de (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-9-(α-L-arabinopyranosyloxy)-2-hydroxy-3,8,8,17,19,23,23-heptaméthyl-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14 ]pentacos-22-yle [French] [ACD/IUPAC Name]
NEOCIMICIGENOSIDE A
α-L-Arabinopyranoside, (2S,4aR,5aS,7aR,7bR,8R,10R,11S,13aS,14R,14aS,14bR,16aR)-11-(acetyloxy)octadecahydro-14-hydroxy-1,1,7a,8,12,12,14a-heptamethyl-6H-10,13a-epoxy-5H-cyclopropa[1',8'a]naphth[2', 1':4,5]indeno[2,1-b]oxocin-2-yl [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449734/

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

2AQC6W8Q5J [DBID]
UNII:2AQC6W8Q5J [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 741.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.4±6.0 kJ/mol
Flash Point: 224.1±26.4 °C
Index of Refraction: 1.593
Molar Refractivity: 171.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6184.50
ACD/KOC (pH 5.5): 18005.59
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6184.47
ACD/KOC (pH 7.4): 18005.49
Polar Surface Area: 144 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 507.1±5.0 cm3

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