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Search term: PKLUPSJWZOGGTI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | CSID:8052029 | C53H83NO14

  • Molecular FormulaC53H83NO14
  • Average mass958.224 Da
  • Monoisotopic mass957.581360 Da
  • ChemSpider ID8052029

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 15 defined stereocentres

More details:

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

(1R,12S,15R,16E,18R,19R,21S,23S,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(1S,5S)-2-(2-hydroxyethoxy)-5-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-diox ;a-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-2,3,10,14,20-penton [German] [ACD/IUPAC Name]
(1R,12S,15R,16E,18R,19R,21S,23S,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(1S,5S)-2-(2-hydroxyéthoxy)-5-méthoxycyclohexyl]-2-propanyl}-19,30-diméthoxy-15,17,21,23,29,35-hexaméthyl-11,36-diox ;a-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tétraène-2,3,10,14,20-pentone [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 998.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 165.1±6.0 kJ/mol
Flash Point: 557.8±37.1 °C
Index of Refraction: 1.548
Molar Refractivity: 257.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 871.99
ACD/KOC (pH 5.5): 4430.15
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 871.12
ACD/KOC (pH 7.4): 4425.74
Polar Surface Area: 205 Å2
Polarizability: 102.2±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 811.2±5.0 cm3

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