ChemSpider 2D Image | (2R,3S,3aR,4aS,4bS,6aR,7S,7dS,8S,9aS,14bS,14cR,16aS)-2-Isopropenyl-14b,14c,17,17-tetramethyl-10-methylene-3,3a,5,6,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-octadecahydro-2H,4bH-7,8-(epoxymethano)cycl obuta[5,6]benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b-diol | C37H45NO5

(2R,3S,3aR,4aS,4bS,6aR,7S,7dS,8S,9aS,14bS,14cR,16aS)-2-Isopropenyl-14b,14c,17,17-tetramethyl-10-methylene-3,3a,5,6,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-octadecahydro-2H,4bH-7,8-(epoxymethano)cycl obuta[5,6]benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b-diol

  • Molecular FormulaC37H45NO5
  • Average mass583.757 Da
  • Monoisotopic mass583.329773 Da
  • ChemSpider ID2341202

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2R,3S,3aR,4aS,4bS,6aR,7S,7dS,8S,9aS,14bS,14cR,16aS)-2-Isopropenyl-14b,14c,17,17-tetramethyl-10-methylen-3,3a,5,6,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-octadecahydro-2H,4bH-7,8-(epoxymethano)cyclo buta[5,6]benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-3,4b-diol [German] [ACD/IUPAC Name]
(2R,3S,3aR,4aS,4bS,6aR,7S,7dS,8S,9aS,14bS,14cR,16aS)-2-Isopropenyl-14b,14c,17,17-tetramethyl-10-methylene-3,3a,5,6,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-octadecahydro-2H,4bH-7,8-(epoxymethano)cycl obuta[5,6]benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b-diol [ACD/IUPAC Name]
(2R,3S,3aR,4aS,4bS,6aR,7S,7dS,8S,9aS,14bS,14cR,16aS)-2-Isopropényl-14b,14c,17,17-tétraméthyl-10-méthylène-3,3a,5,6,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-octadécahydro-2H,4bH-7,8-(époxyméthano)cycl obuta[5,6]benzo[1,2-e]oxiréno[4',4a']chroméno[5',6':6,7]indéno[1,2-b]indole-3,4b-diol [French] [ACD/IUPAC Name]
2H,4bH-Benzo[fg]cyclobut[kl]indeno[1,2-d][3]benzoxocin-14,15-imine-3,4b-diol, 3,3a,5,6,6a,6b,8,8a,9,9a,10,11,11c,15a,15b,16,17,17a-octadecahydro-8,8,15a,15b-tetramethyl-10-methylene-2-(1-methylethenyl )-, (2R,3S,3aR,4aS,4bS,6aR,6bS,8aS,9aS,11cS,15aS,15bR,17aS)- [ACD/Index Name]
(2R,3S,3aR,4aS,4bS,6aR,7S,7dS,8S,9aS,14bS,14cR,16aS)-14b,14c,17,17-tetramethyl-10-methylidene-2-(prop-1-en-2-yl)-3,3a,5,6,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-octadecahydro-2H,4bH-7,8-(epoxymethano)cyclobuta[5,6]benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b-diol
11076-67-8 [RN]
2H,4bH-benzo[fg]cyclobut[kl]indeno[1,2-d][3]benzoxocin-14,15-imine-3,4b-diol, 3,3a,5,6,6a,6b,8,8a,9,9a,10,11,11c,15a,15b,16,17,17a-octadecahydro-8,8,15a,15b-tetramethyl-10-methylene-2-(1-methylethenyl)-, (2R,3S,3aR,4aS,4bS,6aR,6bS,8aS,9aS,11cS,15aS,15bR,17aS)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL445727/
penitrem B
PENITREMB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5325727 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 163.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 6.78
ACD/BCF (pH 5.5): 83219.14
ACD/KOC (pH 5.5): 115737.91
ACD/LogD (pH 7.4): 6.78
ACD/BCF (pH 7.4): 83219.05
ACD/KOC (pH 7.4): 115737.77
Polar Surface Area: 87 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 432.6±5.0 cm3

Click to predict properties on the Chemicalize site


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