ChemSpider 2D Image | Hydroxy[(4aS,5aS,7aR,7bS,9aS,14aS,14bR,16aR,16bS,18aS)-13-hydroxy-1,1,4a,7a,9a,14b,16b-heptamethyl-2,3,4,4a,5a,6,7,7a,7b,8,9,9a,14,14a,14b,15,16,16a,16b,17,18,18a-docosahydro-1H-benzo[b]indeno[1',2':7
,8]phenanthro[1,2-f]oxepin-10-yl]acetic acid | C38H56O5

Hydroxy[(4aS,5aS,7aR,7bS,9aS,14aS,14bR,16aR,16bS,18aS)-13-hydroxy-1,1,4a,7a,9a,14b,16b-heptamethyl-2,3,4,4a,5a,6,7,7a,7b,8,9,9a,14,14a,14b,15,16,16a,16b,17,18,18a-docosahydro-1H-benzo[b]indeno[1',2':7 ,8]phenanthro[1,2-f]oxepin-10-yl]acetic acid

  • Molecular FormulaC38H56O5
  • Average mass592.848 Da
  • Monoisotopic mass592.412781 Da
  • ChemSpider ID28526213
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






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

1H-Benz[b]indeno[1',2':7,8]phenanthro[1,2-f]oxepin-10-acetic acid, 2,3,4,4a,5a,6,7,7a,7b,8,9,9a,14,14a,14b,15,16,16a,16b,17,18,18a-docosahydro-α,13-dihydroxy-1,1,4a,7a,9a,14b,16b-heptamethyl-, (4a S,5aS,7aR,7bS,9aS,14aS,14bR,16aR,16bS,18aS)- [ACD/Index Name]
Acide hydroxy[(4aS,5aS,7aR,7bS,9aS,14aS,14bR,16aR,16bS,18aS)-13-hydroxy-1,1,4a,7a,9a,14b,16b-heptaméthyl-2,3,4,4a,5a,6,7,7a,7b,8,9,9a,14,14a,14b,15,16,16a,16b,17,18,18a-docosahydro-1H-benzo[b]indéno[1 ',2':7,8]phénanthro[1,2-f]oxépin-10-yl]acétique [French] [ACD/IUPAC Name]
Hydroxy[(4aS,5aS,7aR,7bS,9aS,14aS,14bR,16aR,16bS,18aS)-13-hydroxy-1,1,4a,7a,9a,14b,16b-heptamethyl-2,3,4,4a,5a,6,7,7a,7b,8,9,9a,14,14a,14b,15,16,16a,16b,17,18,18a-docosahydro-1H-benzo[b]indeno[1',2':7 ,8]phenanthro[1,2-f]oxepin-10-yl]acetic acid [ACD/IUPAC Name]
Hydroxy[(4aS,5aS,7aR,7bS,9aS,14aS,14bR,16aR,16bS,18aS)-13-hydroxy-1,1,4a,7a,9a,14b,16b-heptamethyl-2,3,4,4a,5a,6,7,7a,7b,8,9,9a,14,14a,14b,15,16,16a,16b,17,18,18a-docosahydro-1H-benzo[b]indeno[1',2':7 ,8]phenanthro[1,2-f]oxepin-10-yl]essigsäure [German] [ACD/IUPAC Name]
10.1021/np300345j
halicloic acid A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 678.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 203.7±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 169.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 10.54
ACD/LogD (pH 5.5): 7.58
ACD/BCF (pH 5.5): 80197.88
ACD/KOC (pH 5.5): 20583.83
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 6591.54
ACD/KOC (pH 7.4): 1691.80
Polar Surface Area: 87 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 523.5±3.0 cm3

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