CC(C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)C6=CC=C(C=C6)C(=O)OC)C)C(=O)O
名称: (1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILES: CC(C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)C6=CC=C(C=C6)C(=O)OC)C)C(=O)O

Molecular Processing

Molecular formula
C38H56O4
Molecular weight
576.86
Exact mass
576.4179
XLogP
9.38
TPSA
63.6
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
4
Heavy atoms
42
Rings
6
Aromatic rings
1
Saturated rings
5
Aliphatic rings
5
Stereo centers
10
Undefined stereo
10
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.789
Molar refractivity
167.15

Supplementary Information

InChIKey: AOVNSOUBJBEOEL-CCNIEAMXSA-N
同義語
SCHEMBL9107282AOVNSOUBJBEOEL-CCNIEAMXSA-N(1S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-1-isopropyl-9-(4-(methoxycarbonyl)phenyl)-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
出典を見る →
3 件の反応に参加→

拡張検索

部分構造検索→類似構造検索→