CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)O)C)C)NCCS(=O)(=O)CCO
Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(2-hydroxyethylsulfonyl)ethylamino]-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]benzoic acid
SMILES: CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)O)C)C)NCCS(=O)(=O)CCO

Molecular Processing

Molecular formula
C40H59NO5S
Molecular weight
665.98
Exact mass
665.4114
XLogP
7.78
TPSA
103.7
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
9
Heavy atoms
47
Rings
6
Aromatic rings
1
Saturated rings
4
Aliphatic rings
5
Stereo centers
9
Undefined stereo
9
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.725
Molar refractivity
189.77

Supplementary Information

InChIKey: PJMDQVOFGMVLQZ-OXVOOOIASA-N
Synonyme
SCHEMBL12697910PJMDQVOFGMVLQZ-OXVOOOIASA-N4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-(2-hydroxyethylsulfonyl)ethylamino)-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)benzoic acid
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