ChemSpider 2D Image | (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R)-6-Hydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.0~1,7~.0~3,8~]nonadeca-9,18-dien-4-yl 1H-pyrrole-2-carboxylate | C28H37NO8

(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R)-6-Hydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl 1H-pyrrole-2-carboxylate

  • Molecular FormulaC28H37NO8
  • Average mass515.595 Da
  • Monoisotopic mass515.251892 Da
  • ChemSpider ID81421915

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R)-6-Hydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl 1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R)-6-Hydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylate de (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R)-6-hydroxy-16-[(1R)-1-hydroxyéthyl]-13-méthoxy-5,17,19-triméthyl-14-oxo-2,15-dioxatétracyclo[9.8.0.01,7.03,8]nonadéca-9,18-dién-4- yle [French] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, (3R,4S,7S,8aS,10aR,11R,12R,13R,14R,14aS,14bS)-3,4,6,7,8,8a,10a,11,12,13,14,14a-dodecahydro-14-hydroxy-4-[(1R)-1-hydroxyethyl]-7-methoxy-1,3,13-trimethyl-6-oxo-11,14b-epox y-14bH-naphth[2,1-e]oxecin-12-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: 718.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 388.2±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.30
ACD/KOC (pH 5.5): 692.98
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.30
ACD/KOC (pH 7.4): 692.98
Polar Surface Area: 127 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 391.7±5.0 cm3

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