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 {[4-amino-6-({[(3S)-3-hydroxy-1-pyrrolidinyl]acetyl}amino)-2-pyrimidinyl]sulfanyl}acetate | C32H47N5O6S

(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 {[4-amino-6-({[(3S)-3-hydroxy-1-pyrrolidinyl]acetyl}amino)-2-pyrimidinyl]sulfanyl}acetate

  • Molecular FormulaC32H47N5O6S
  • Average mass629.810 Da
  • Monoisotopic mass629.324707 Da
  • ChemSpider ID76795585

  • defined stereocentres - 9 of 9 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 {[4-amino-6-({[(3S)-3-hydroxy-1-pyrrolidinyl]acetyl}amino)-2-pyrimidinyl]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-{[4-amino-6-({[(3S)-3-hydroxy-1-pyrrolidinyl]acetyl}amino)-2-pyrimidinyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
{[4-Amino-6-({2-[(3S)-3-hydroxy-1-pyrrolidinyl]acétyl}amino)-2-pyrimidinyl]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-y 
le [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-amino-6-[[2-[(3S)-3-hydroxy-1-pyrrolidinyl]acetyl]amino]-2-pyrimidinyl]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]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 807.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 442.3±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 167.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 22.65
ACD/KOC (pH 5.5): 127.13
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 457.67
ACD/KOC (pH 7.4): 2569.29
Polar Surface Area: 193 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 477.0±5.0 cm3

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