ChemSpider 2D Image | (3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7Z)-14-methoxy-1,1-dioxido-4,5,6,9,10,11-hexahydro-12,1,2-benzoxathiazacyclotetradecin-2(3H)-yl]-1-phenyl-2-butanyl}carbamate | C33H44N2O9S

(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7Z)-14-methoxy-1,1-dioxido-4,5,6,9,10,11-hexahydro-12,1,2-benzoxathiazacyclotetradecin-2(3H)-yl]-1-phenyl-2-butanyl}carbamate

  • Molecular FormulaC33H44N2O9S
  • Average mass644.776 Da
  • Monoisotopic mass644.276733 Da
  • ChemSpider ID24639083

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7Z)-14-methoxy-1,1-dioxido-4,5,6,9,10,11-hexahydro-12,1,2-benzoxathiazacyclotetradecin-2(3H)-yl]-1-phenyl-2-butanyl}carbamate [ACD/IUPAC Name]
(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl-{(2S,3R)-3-hydroxy-4-[(7Z)-14-methoxy-1,1-dioxido-4,5,6,9,10,11-hexahydro-12,1,2-benzoxathiazacyclotetradecin-2(3H)-yl]-1-phenyl-2-butanyl}carbamat [German] [ACD/IUPAC Name]
{(2S,3R)-3-Hydroxy-4-[(7Z)-14-méthoxy-1,1-dioxydo-4,5,6,9,10,11-hexahydro-12,1,2-benzoxathiazacyclotétradécin-2(3H)-yl]-1-phényl-2-butanyl}carbamate de (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-3-[(7Z)-4,5,6,9,10,11-hexahydro-14-methoxy-1,1-dioxido-12,1,2-benzoxathiaazacyclotetradecin-2(3H)-yl]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]fur an-3-yl ester [ACD/Index Name]
cyclic compound, 14b-Z
GRL-286

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 169.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2632.79
ACD/KOC (pH 5.5): 9770.77
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2632.44
ACD/KOC (pH 7.4): 9769.50
Polar Surface Area: 141 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 486.6±5.0 cm3

Click to predict properties on the Chemicalize site


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