ChemSpider 2D Image | (2R,3S,3aS,4aR,4bS,6aR,7S,8S,9aR,14bS,14cR,16aS)-12-Chloro-2-isopropenyl-14b,14c,17,17-tetramethyl-10-methylene-3,3a,6,6a,7,8,9,9a,10,11,14,14b,14c,15,16,16a-hexadecahydro-2H,4bH-7,8-(epoxymethano)cyc
lobuta[5,6]benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b,7d(5H)-triol | C37H44ClNO6

(2R,3S,3aS,4aR,4bS,6aR,7S,8S,9aR,14bS,14cR,16aS)-12-Chloro-2-isopropenyl-14b,14c,17,17-tetramethyl-10-methylene-3,3a,6,6a,7,8,9,9a,10,11,14,14b,14c,15,16,16a-hexadecahydro-2H,4bH-7,8-(epoxymethano)cyc lobuta[5,6]benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b,7d(5H)-triol

  • Molecular FormulaC37H44ClNO6
  • Average mass634.201 Da
  • Monoisotopic mass633.285706 Da
  • ChemSpider ID298950
  • defined stereocentres - 12 of 13 defined stereocentres


More details:






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

(2R,3S,3aS,4aR,4bS,6aR,7S,8S,9aR,14bS,14cR,16aS)-12-Chlor-2-isopropenyl-14b,14c,17,17-tetramethyl-10-methylen-3,3a,6,6a,7,8,9,9a,10,11,14,14b,14c,15,16,16a-hexadecahydro-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,7d(5H)-triol [German] [ACD/IUPAC Name]
(2R,3S,3aS,4aR,4bS,6aR,7S,8S,9aR,14bS,14cR,16aS)-12-Chloro-2-isopropenyl-14b,14c,17,17-tetramethyl-10-methylene-3,3a,6,6a,7,8,9,9a,10,11,14,14b,14c,15,16,16a-hexadecahydro-2H,4bH-7,8-(epoxymethano)cyc lobuta[5,6]benzo[1,2-e]oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b,7d(5H)-triol [ACD/IUPAC Name]
(2R,3S,3aS,4aR,4bS,6aR,7S,8S,9aR,14bS,14cR,16aS)-12-Chloro-2-isopropényl-14b,14c,17,17-tétraméthyl-10-méthylène-3,3a,6,6a,7,8,9,9a,10,11,14,14b,14c,15,16,16a-hexadécahydro-2H,4bH-7,8-(époxyméthano)cyc lobuta[5,6]benzo[1,2-e]oxiréno[4',4a']chroméno[5',6':6,7]indéno[1,2-b]indole-3,4b,7d(5H)-triol [French] [ACD/IUPAC Name]
2H,6H-Benzo[fg]cyclobut[kl]indeno[1,2-d][3]benzoxocin-14,15-imine-3,4b,11c(5H,6aH)-triol, 12-chloro-3,3a,6b,8,8a,9,9a,10,11,15a,15b,16,17,17a-tetradecahydro-8,8,15a,15b-tetramethyl-10-methylene-2-(1-m ethylethenyl)-, (2R,3S,3aS,4aR,4bS,6aR,6bS,8aS,9aR,15aS,15bR,17aS)- [ACD/Index Name]
12627-35-9 [RN]
12679-82-2 [RN]
PENITREM A
Tremortin A

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

NSC 354845 [DBID]
NSC354845 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 169.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20785.93
ACD/KOC (pH 5.5): 42879.09
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20785.87
ACD/KOC (pH 7.4): 42878.95
Polar Surface Area: 107 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 440.3±5.0 cm3

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