ChemSpider 2D Image | (3aS,3a'S,3a''R,8aR,8a'S,8a''R)-1,1',1'',8,8''-Pentamethyl-2,2',2'',3,3',3'',8,8',8'',8a,8a',8a''-dodecahydro-1H,1'H,1''H-3a,3a':7',3a''-terpyrrolo[2,3-b]indole | C35H42N6

(3aS,3a'S,3a''R,8aR,8a'S,8a''R)-1,1',1'',8,8''-Pentamethyl-2,2',2'',3,3',3'',8,8',8'',8a,8a',8a''-dodecahydro-1H,1'H,1''H-3a,3a':7',3a''-terpyrrolo[2,3-b]indole

  • Molecular FormulaC35H42N6
  • Average mass546.748 Da
  • Monoisotopic mass546.347107 Da
  • ChemSpider ID8612875
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3aS,3a'S,3a''R,8aR,8a'S,8a''R)-1,1',1'',8,8''-Pentamethyl-2,2',2'',3,3',3'',8,8',8'',8a,8a',8a''-dodecahydro-1H,1'H,1''H-3a,3a':7',3a''-terpyrrolo[2,3-b]indol [German] [ACD/IUPAC Name]
(3aS,3a'S,3a''R,8aR,8a'S,8a''R)-1,1',1'',8,8''-Pentamethyl-2,2',2'',3,3',3'',8,8',8'',8a,8a',8a''-dodecahydro-1H,1'H,1''H-3a,3a':7',3a''-terpyrrolo[2,3-b]indole [ACD/IUPAC Name]
(3aS,3a'S,3a''R,8aR,8a'S,8a''R)-1,1',1'',8,8''-Pentaméthyl-2,2',2'',3,3',3'',8,8',8'',8a,8a',8a''-dodécahydro-1H,1'H,1''H-3a,3a':7',3a''-terpyrrolo[2,3-b]indole [French] [ACD/IUPAC Name]
3a,3'a(1H,1'H):7',3''a(1''H)-Terpyrrolo[2,3-b]indole, 2,2',2'',3,3',3'',8,8',8'',8a,8'a,8''a-dodecahydro-1,1',1'',8,8''-pentamethyl-, (3aS,3a'S,3a''R,8aR,8a'S,8a''R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 163.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.68
ACD/LogD (pH 5.5): -2.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.99
Polar Surface Area: 28 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 442.3±3.0 cm3

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