ChemSpider 2D Image | (13S,21R)-22-(Cyclopropylmethyl)-7-isothiocyanato-14-oxa-11,22-diazaheptacyclo[13.9.1.0~1,13~.0~2,21~.0~4,12~.0~5,10~.0~19,25~]pentacosa-4(12),5,7,9,15(25),16,18-heptaene-2,16-diol | C27H25N3O3S

(13S,21R)-22-(Cyclopropylmethyl)-7-isothiocyanato-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaene-2,16-diol

  • Molecular FormulaC27H25N3O3S
  • Average mass471.571 Da
  • Monoisotopic mass471.161652 Da
  • ChemSpider ID58816607

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(13S,21R)-22-(Cyclopropylmethyl)-7-isothiocyanato-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-2,16-diol [German] [ACD/IUPAC Name]
(13S,21R)-22-(Cyclopropylmethyl)-7-isothiocyanato-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaene-2,16-diol [ACD/IUPAC Name]
(13S,21R)-22-(Cyclopropylméthyl)-7-isothiocyanato-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaène-2,16-diol [French] [ACD/IUPAC Name]
4,8-Methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-11-isothiocyanato-, (8R,14bS)- [ACD/Index Name]
126876-64-0 [RN]
NALTRINDOLE ISOTHIOCYANATE

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

Density: 1.7±0.1 g/cm3
Boiling Point: 718.7±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: 388.5±32.9 °C
Index of Refraction: 1.882
Molar Refractivity: 128.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 3.07
ACD/KOC (pH 5.5): 13.55
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 137.94
ACD/KOC (pH 7.4): 607.89
Polar Surface Area: 113 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 74.7±7.0 dyne/cm
Molar Volume: 279.3±7.0 cm3

Click to predict properties on the Chemicalize site


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