ChemSpider 2D Image | ximaolide B | C41H63ClO8

ximaolide B

  • Molecular FormulaC41H63ClO8
  • Average mass719.387 Da
  • Monoisotopic mass718.421143 Da
  • ChemSpider ID23076365

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1aR,4S,5R,7R,9aR,12R,16S,19R,21aR,21bR,22E,25aR)-4-Chloro-5,7-dihydroxy-19-isopropyl-1a,5,8,12,16,23-hexaméthyl-10,17,20-trioxo-2,3,4,5,6,7,9,9a,10,11,12,13,14,15,16,17,18,19,20,21,21b,24,25,25a-tétr acosahydrocyclotétradéca[3',4']benzo[1',2':9,10]cyclotétradéca[1,2-b]oxirène-21a(1aH)-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclotetradeca[3',4']benzo[1',2':9,10]cyclotetradec[1,2-b]oxirene-21a(1aH)-carboxylic acid, 4-chloro-2,3,4,5,6,7,9,9a,10,11,12,13,14,15,16,17,18,19,20,21,21b,24,25,25a-tetracosahydro-5,7-dihydroxy-1a, 5,8,12,16,23-hexamethyl-19-(1-methylethyl)-10,17,20-trioxo-, methyl ester, (1aR,4S,5R,7R,9aR,12R,16S,19R,21aR,21bR,22E,25aR)- [ACD/Index Name]
cyclotetradeca[3',4']benzo[1',2':9,10]cyclotetradec[1,2-b]oxirene-21a(1aH)-carboxylic acid, 4-chloro-2,3,4,5,6,7,9,9a,10,11,12,13,14,15,16,17,18,19,20,21,21b,24,25,25a-tetracosahydro-5,7-dihydroxy-1a,5,8,12,16,23-hexamethyl-19-(1-methylethyl)-10,17,20-trioxo-, methyl ester, (1aR,4S,5R,7R,9aR,12R,16S,19R,21aR,21bR,25aR)-
Methyl (1aR,4S,5R,7R,9aR,12R,16S,19R,21aR,21bR,22E,25aR)-4-chloro-5,7-dihydroxy-19-isopropyl-1a,5,8,12,16,23-hexamethyl-10,17,20-trioxo-2,3,4,5,6,7,9,9a,10,11,12,13,14,15,16,17,18,19,20,21,21b,24,25,2 5a-tetracosahydrocyclotetradeca[3',4']benzo[1',2':9,10]cyclotetradeca[1,2-b]oxirene-21a(1aH)-carboxylate [ACD/IUPAC Name]
methyl (1aR,4S,5R,7R,9aR,12R,16S,19R,21aR,21bR,25aR)-4-chloro-5,7-dihydroxy-1a,5,8,12,16,23-hexamethyl-10,17,20-trioxo-19-(propan-2-yl)-2,3,4,5,6,7,9,9a,10,11,12,13,14,15,16,17,18,19,20,21,21b,24,25,25a-tetracosahydrocyclotetradeca[3',4']benzo[1',2':9,10]cyclotetradeca[1,2-b]oxirene-21a(1aH)-carboxylate
Methyl-(1aR,4S,5R,7R,9aR,12R,16S,19R,21aR,21bR,22E,25aR)-4-chlor-5,7-dihydroxy-19-isopropyl-1a,5,8,12,16,23-hexamethyl-10,17,20-trioxo-2,3,4,5,6,7,9,9a,10,11,12,13,14,15,16,17,18,19,20,21,21b,24,25,25 a-tetracosahydrocyclotetradeca[3',4']benzo[1',2':9,10]cyclotetradeca[1,2-b]oxiren-21a(1aH)-carboxylat [German] [ACD/IUPAC Name]
ximaolide B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373903/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 798.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.2±6.0 kJ/mol
Flash Point: 436.5±32.9 °C
Index of Refraction: 1.542
Molar Refractivity: 194.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 58642.73
ACD/KOC (pH 5.5): 90088.43
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 58642.73
ACD/KOC (pH 7.4): 90088.43
Polar Surface Area: 131 Å2
Polarizability: 77.1±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 618.3±5.0 cm3

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