ChemSpider 2D Image | (1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,23S,27R,30S,33S,36R,37S)-21-Hydroxy-20-(hydroxymethyl)-22-methoxy-14-methyl-8,15-bis(methylene)-2,19,24,31,35,38,40,41,42-nonaoxanonacyclo[25.9.2.1~3,33~.1~3,3 4~.1~6,9~.1~12,16~.0~18,23~.0~30,37~.0~32,36~]dotetracontan-25-one | C38H54O13

(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,23S,27R,30S,33S,36R,37S)-21-Hydroxy-20-(hydroxymethyl)-22-methoxy-14-methyl-8,15-bis(methylene)-2,19,24,31,35,38,40,41,42-nonaoxanonacyclo[25.9.2.13,33.13,3 4.16,9.112,16.018,23.030,37.032,36]dotetracontan-25-one

  • Molecular FormulaC38H54O13
  • Average mass718.828 Da
  • Monoisotopic mass718.356445 Da
  • ChemSpider ID23249316

  • defined stereocentres - 18 of 19 defined stereocentres

More details:

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

(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,23S,27R,30S,33S,36R,37S)-21-Hydroxy-20-(hydroxymethyl)-22-methoxy-14-methyl-8,15-bis(methylene)-2,19,24,31,35,38,40,41,42-nonaoxanonacyclo[25.9.2.13,33.13,3 4.16,9.112,16.018,23.030,37.032,36]dotetracontan-25-one [ACD/IUPAC Name]
(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,23S,27R,30S,33S,36R,37S)-21-Hydroxy-20-(hydroxymethyl)-22-methoxy-14-methyl-8,15-dimethylen-2,19,24,31,35,38,40,41,42-nonaoxanonacyclo[25.9.2.13,33.13,34.1 6,9.112,16.018,23.030,37.032,36]dotetracontan-25-on [German] [ACD/IUPAC Name]
(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,23S,27R,30S,33S,36R,37S)-21-Hydroxy-20-(hydroxyméthyl)-22-méthoxy-14-méthyl-8,15-diméthylène-2,19,24,31,35,38,40,41,42-nonaoxanonacyclo[25.9.2.13,33.13,34. 16,9.112,16.018,23.030,37.032,36]dotétracontan-25-one [French] [ACD/IUPAC Name]
(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,23S,27R,30S,33S,36R,37S)-21-hydroxy-20-(hydroxymethyl)-22-methoxy-14-methyl-8,15-dimethylidene-2,19,24,31,35,38,40,41,42-nonaoxanonacyclo[25.9.2.13,33.13,34.16,9.112,16.018,23.030,37.032,36]dotetracontan-25-one (non-preferred name)
(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,23S,27R,30S,33S,34R,36R,37S)-21-hydroxy-20-(hydroxymethyl)-22-methoxy-14-methyl-8,15-dimethylidene-2,19,24,31,35,38,40,41,42-nonaoxanonacyclo[25.9.2.13,33.13,34.16,9.112,16.018,23.030,37.032,36]dotetracontan-25-one
Macrolactone analogue

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 178.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 874.57
ACD/KOC (pH 5.5): 4439.53
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 874.57
ACD/KOC (pH 7.4): 4439.52
Polar Surface Area: 150 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 530.9±5.0 cm3

Click to predict properties on the Chemicalize site


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