ChemSpider 2D Image | (1R,2S,10R,12S,13S,15R)-12-Cyano-10-(hydroxymethyl)-8-methoxy-16-methyl-11,16-diazatetracyclo[11.2.1.0~2,11~.0~4,9~]hexadeca-4,6,8-triene-15-carboxylic acid | C19H23N3O4

(1R,2S,10R,12S,13S,15R)-12-Cyano-10-(hydroxymethyl)-8-methoxy-16-methyl-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,6,8-triene-15-carboxylic acid

  • Molecular FormulaC19H23N3O4
  • Average mass357.404 Da
  • Monoisotopic mass357.168854 Da
  • ChemSpider ID32700742

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2S,10R,12S,13S,15R)-12-Cyan-10-(hydroxymethyl)-8-methoxy-16-methyl-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,6,8-trien-15-carbonsäure [German] [ACD/IUPAC Name]
(1R,2S,10R,12S,13S,15R)-12-Cyano-10-(hydroxymethyl)-8-methoxy-16-methyl-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,6,8-triene-15-carboxylic acid [ACD/IUPAC Name]
(5R,7S,8S,10R,11R,11as)-7-cyano-5,7,8,9,10,11,11a,12-octahydro-5-(hydroxymethyl)-4-methoxy-13-methyl-8,11-iminoazepino(1,2-b)isoquinoline-10-carboxylic acid
(5R,7S,8S,10R,11R,11aS)-7-Cyano-5,7,8,9,10,11,11a,12-octahydro-5-(hydroxymethyl)-4-methoxy-13-methyl-8,11-iminoazepino[1,2-b]isoquinoline-10-carboxylic acid
497181-30-3 [RN]
8,11-Iminoazepino[1,2-b]isoquinoline-10-carboxylic acid, 7-cyano-5,7,8,9,10,11,11a,12-octahydro-5-(hydroxymethyl)-4-methoxy-13-methyl-, (5R,7S,8S,10R,11R,11aS)- [ACD/Index Name]
Acide (1R,2S,10R,12S,13S,15R)-12-cyano-10-(hydroxyméthyl)-8-méthoxy-16-méthyl-11,16-diazatétracyclo[11.2.1.02,11.04,9]hexadéca-4,6,8-triène-15-carboxylique [French] [ACD/IUPAC Name]
7-CYANO-5,7,8,9,10,11,11A,12-OCTAHYDRO-5-(HYDROXYMETHYL)-4-METHOXY-13-METHYL-8,11-IMINOAZEPINO(1,2-B)ISOQUINOLINE-10-CARBOXYLIC ACID, (5R,7S,8S,10R,11R,11AS)-
UNII:PQQ8L7Z138
UNII-PQQ8L7Z138

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

NSC-607097 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 605.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 320.1±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.66
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 97 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 73.1±5.0 dyne/cm
Molar Volume: 253.7±5.0 cm3

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