ChemSpider 2D Image | (1S,2S,13R,21R)-11-Benzyl-22-(cyclopropylmethyl)-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 | C33H32N2O3

(1S,2S,13R,21R)-11-Benzyl-22-(cyclopropylmethyl)-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 FormulaC33H32N2O3
  • Average mass504.619 Da
  • Monoisotopic mass504.241302 Da
  • ChemSpider ID23149062

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2S,13R,21R)-11-Benzyl-22-(cyclopropylmethyl)-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]
(1S,2S,13R,21R)-11-Benzyl-22-(cyclopropylmethyl)-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]
(1S,2S,13R,21R)-11-Benzyl-22-(cyclopropylméthyl)-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-14-(phenylmethyl)-, (4bS,8R,8aS,14bR)- [ACD/Index Name]
(1S,2S,13R,21R)-11-Benzyl-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
11-benzyl-22-cyclopropylmethyl-(2S,13R,21R)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol

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: 1.789
Molar Refractivity: 143.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 11.32
ACD/KOC (pH 5.5): 33.77
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 491.52
ACD/KOC (pH 7.4): 1466.37
Polar Surface Area: 58 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 64.7±7.0 dyne/cm
Molar Volume: 339.8±7.0 cm3

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