ChemSpider 2D Image | (1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[(1R,2S,4S)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate | C28H45NO5S

(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[(1R,2S,4S)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate

  • Molecular FormulaC28H45NO5S
  • Average mass507.726 Da
  • Monoisotopic mass507.301849 Da
  • ChemSpider ID34985754

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[(1R,2S,4S)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate [ACD/IUPAC Name]
(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl-{[(1R,2S,4S)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
{[(1R,2S,4S)-4-Amino-2-hydroxycyclohexyl]sulfanyl}acétate de (1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tétraméthyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tétradéc-6-yle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(1R,2S,4S)-4-amino-2-hydroxycyclohexyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester [ACD/Index Name]
1061872-97-6 [RN]

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

BC-3781 [DBID]
UNII-61H04Z5F9K [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 618.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.1±6.0 kJ/mol
Flash Point: 327.9±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 139.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.38
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.45
Polar Surface Area: 135 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 424.8±5.0 cm3

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