CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)OC)C)C)N=C=O
名称: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-isocyanato-5a,5b,8,8,11a-pentamethyl-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)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)OC)C)C)N=C=O

Molecular Processing

Molecular formula
C38H51NO3
Molecular weight
569.83
Exact mass
569.3869
XLogP
9.21
TPSA
55.73
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
4
Heavy atoms
42
Rings
6
Aromatic rings
1
Saturated rings
4
Aliphatic rings
5
Stereo centers
9
Undefined stereo
9
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.684
Molar refractivity
168.53

Supplementary Information

InChIKey: CWKKIZCMKSXJOQ-LCYMYPGXSA-N
同義語
SCHEMBL12697826CWKKIZCMKSXJOQ-LCYMYPGXSA-Nmethyl 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-isocyanato-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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