CC(C)CNC12CCC(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)OC)C)C)C(=C)C
Nombre: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
SMILES: CC(C)CNC12CCC(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)OC)C)C)C(=C)C

Molecular Processing

Molecular formula
C41H61NO2
Molecular weight
599.94
Exact mass
599.4702
XLogP
10.12
TPSA
38.33
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
6
Heavy atoms
44
Rings
6
Aromatic rings
1
Saturated rings
4
Aliphatic rings
5
Stereo centers
9
Undefined stereo
9
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.732
Molar refractivity
183.25

Supplementary Information

InChIKey: KGQFVEHYYCBWJW-NMOVGBSOSA-N
Sinónimos
SCHEMBL14672835KGQFVEHYYCBWJW-NMOVGBSOSA-Nmethyl 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(isobutylamino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate
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