Found 1 result

Search term: 28647135 (Found by CSID)
ChemSpider 2D Image | (2E,6R,8Z,10E,12R,14R,15S)-3-Hexyl-12,14-dihydroxy-15-methyl-6-[(1R,2S,5E,7E)-1,2,4-trihydroxy-3,5,7-trimethyl-5,7-nonadien-1-yl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentae n-4-one | C35H53NO7S

(2E,6R,8Z,10E,12R,14R,15S)-3-Hexyl-12,14-dihydroxy-15-methyl-6-[(1R,2S,5E,7E)-1,2,4-trihydroxy-3,5,7-trimethyl-5,7-nonadien-1-yl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentae n-4-one

  • Molecular FormulaC35H53NO7S
  • Average mass631.863 Da
  • Monoisotopic mass631.354248 Da
  • ChemSpider ID28647135

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(2E,6R,8Z,10E,12R,14R,15S)-3-Hexyl-12,14-dihydroxy-15-methyl-6-[(1R,2S,5E,7E)-1,2,4-trihydroxy-3,5,7-trimethyl-5,7-nonadien-1-yl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentae n-4-on [German] [ACD/IUPAC Name]
(2E,6R,8Z,10E,12R,14R,15S)-3-Hexyl-12,14-dihydroxy-15-methyl-6-[(1R,2S,5E,7E)-1,2,4-trihydroxy-3,5,7-trimethyl-5,7-nonadien-1-yl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentae n-4-one [ACD/IUPAC Name]
(2E,6R,8Z,10E,12R,14R,15S)-3-Hexyl-12,14-dihydroxy-15-méthyl-6-[(1R,2S,5E,7E)-1,2,4-trihydroxy-3,5,7-triméthyl-5,7-nonadién-1-yl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadéca-1(18),2,8,10,16(19)-pentaé n-4-one [French] [ACD/IUPAC Name]
5-Oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-2,8,10,16(19),18-pentaen-4-one, 3-hexyl-12,14-dihydroxy-15-methyl-6-[(1R,2S,5E,7E)-1,2,4-trihydroxy-3,5,7-trimethyl-5,7-nonadien-1-yl]-, (2E,6R,8Z,10E,12R,1 4R,15S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 834.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.2±3.0 kJ/mol
Flash Point: 458.7±34.3 °C
Index of Refraction: 1.545
Molar Refractivity: 177.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3510.23
ACD/KOC (pH 5.5): 12002.61
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3512.19
ACD/KOC (pH 7.4): 12009.32
Polar Surface Area: 169 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 560.5±3.0 cm3

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