ChemSpider 2D Image | chlorahololide B | C39H40O14

chlorahololide B

  • Molecular FormulaC39H40O14
  • Average mass732.727 Da
  • Monoisotopic mass732.241821 Da
  • ChemSpider ID17268954

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36R)-4,10,33-Trihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.015,40.016,39.033,37.034,36]tetraco nta-13,15(40),19(39),28-tetraen-9,12,18,22,25,30-hexon [German] [ACD/IUPAC Name]
(1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36R)-4,10,33-Trihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.015,40.016,39.033,37.034,36]tetraco nta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone [ACD/IUPAC Name]
(1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36R)-4,10,33-Trihydroxy-1,8,13,28-tétraméthyl-11,17,21,26,31-pentaoxadécacyclo[17.17.3.14,8.02,16.05,7.010,14.015,40.016,39.033,37.034,36]tétraco nta-13,15(40),19(39),28-tétraène-9,12,18,22,25,30-hexone [French] [ACD/IUPAC Name]
chlorahololide B
(1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36S,37R)-4,10,33-Trihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1[4,8].0[2,16].0[5,7].0[10,14].0[15,40].0[16,39].0[33,37].0[34,36]]tet raconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 174.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: -1.50
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.19
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.91
Polar Surface Area: 209 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 81.7±5.0 dyne/cm
Molar Volume: 456.0±5.0 cm3

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