ChemSpider 2D Image | (1S,2R,3R,7S,12S,17R,18R,19R,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24,25-trioxaheptacyclo[19.2.1.1~9,12~.0~1,18~.0~3,17~.0~4,14~.0~7,12~]pentacos-4(14)-en-2-ol | C30H46O5

(1S,2R,3R,7S,12S,17R,18R,19R,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24,25-trioxaheptacyclo[19.2.1.19,12.01,18.03,17.04,14.07,12]pentacos-4(14)-en-2-ol

  • Molecular FormulaC30H46O5
  • Average mass486.683 Da
  • Monoisotopic mass486.334534 Da
  • ChemSpider ID30790828

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2R,3R,7S,12S,17R,18R,19R,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24,25-trioxaheptacyclo[19.2.1.19,12.01,18.03,17.04,14.07,12]pentacos-4(14)-en-2-ol [German] [ACD/IUPAC Name]
(1S,2R,3R,7S,12S,17R,18R,19R,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24,25-trioxaheptacyclo[19.2.1.19,12.01,18.03,17.04,14.07,12]pentacos-4(14)-en-2-ol [ACD/IUPAC Name]
(1S,2R,3R,7S,12S,17R,18R,19R,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentaméthyl-23,24,25-trioxaheptacyclo[19.2.1.19,12.01,18.03,17.04,14.07,12]pentacos-4(14)-én-2-ol [French] [ACD/IUPAC Name]
3,15a:8a,11-Diepoxybenzo[4',5']cyclohept[1',2':4,5]indeno[2,1-b]oxepin-2-methanol, 2,3,4,5,5a,5b,6,7,8,9,10,11,12,12a,13,14,14b,15-octadecahydro-15-hydroxy-α,α,5,5b,12,12,14b-heptamethyl-, (2S ,5R,5aR,5bR,8aS,12aS,14bR,15R,15aS)- [ACD/Index Name]
19902-53-5 [RN]
Acerinol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 320.0±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 134.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5911.12
ACD/KOC (pH 5.5): 17432.23
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5911.12
ACD/KOC (pH 7.4): 17432.23
Polar Surface Area: 68 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 400.1±5.0 cm3

Click to predict properties on the Chemicalize site


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