ChemSpider 2D Image | (1S,2S,10R,12R,13R)-12-Cyano-16-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-10-[(pyruvoylamino)methyl]-11,21-diazapentacyclo[11.7.1.0~2,11~.0~4,9~.0~15,20~]henicosa-4(9),6,15,17,19-pentaen-19-y l glycolate | C31H34N4O10

(1S,2S,10R,12R,13R)-12-Cyano-16-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-10-[(pyruvoylamino)methyl]-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-19-y l glycolate

  • Molecular FormulaC31H34N4O10
  • Average mass622.622 Da
  • Monoisotopic mass622.227478 Da
  • ChemSpider ID140731

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2S,10R,12R,13R)-12-Cyan-16-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-10-[(pyruvoylamino)methyl]-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-19-yl glycolat [German] [ACD/IUPAC Name]
(1S,2S,10R,12R,13R)-12-Cyano-16-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-10-[(pyruvoylamino)methyl]-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-19-y l glycolate [ACD/IUPAC Name]
Acetic acid, 2-hydroxy-, (6R,7R,9R,14aS,15S)-7-cyano-9-[[(1,2-dioxopropyl)amino]methyl]-6,7,9,10,13,14,14a,15-octahydro-4-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-6,15-imino-5H-isoquino[3, 2-b][3]benzazocin-1-yl ester [ACD/Index Name]
Glycolate de (1S,2S,10R,12R,13R)-12-cyano-16-hydroxy-7,18-diméthoxy-6,17,21-triméthyl-5,8-dioxo-10-[(pyruvoylamino)méthyl]-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]hénicosa-4(9),6,15,17,19 -pentaén-19-yle [French] [ACD/IUPAC Name]
106209-14-7 [RN]
85411-35-4 [RN]
Acetic acid, hydroxy-, 7-cyano-9-(((1,2-dioxopropyl)amino)methyl)-1,5,6,7,9,14,14a,15-octahydro-10-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-1,4-dioxo-6,15-imino-4H-isoquino(3,2-b)(3)benzazocin-13-yl ester, (6S-(6-α,7-α,9-β,14a-α,15-α))-
ACETIC ACID,2-HYDROXY-,(6S,7R,9R,14AS,15R)-7-CYANO-9-[[(1,2-DIOXOPROPYL)AMINO]METHYL]-6,7,9,10,13,14,14A,15-OCTAHYDRO-4-HYDROXY-2,11-DIMETHOXY-3,12,16-TRIMETHYL-10,13-DIOXO-6,15-IMINO-5H-ISOQUINO[3,2-B][3]BENZAZOCIN-1-YLESTER
saframycin R

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 153.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 91.33
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.70
ACD/KOC (pH 7.4): 87.63
Polar Surface Area: 196 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 77.0±5.0 dyne/cm
Molar Volume: 418.5±5.0 cm3

Click to predict properties on the Chemicalize site


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