CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)OS(=O)(=O)C(F)(F)F)C)C)C(=O)OCC6=CC=CC=C6
이름: benzyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILES: CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)OS(=O)(=O)C(F)(F)F)C)C)C(=O)OCC6=CC=CC=C6

Molecular Processing

Molecular formula
C38H51F3O5S
Molecular weight
676.88
Exact mass
676.3409
XLogP
9.75
TPSA
69.67
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
47
Rings
6
Aromatic rings
1
Saturated rings
4
Aliphatic rings
5
Stereo centers
9
Undefined stereo
9
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.711
Molar refractivity
174.73

Supplementary Information

InChIKey: LONIAVLTQYVYQE-CJXNXFQFSA-N
동의어
SCHEMBL9106700LONIAVLTQYVYQE-CJXNXFQFSA-N(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-benzyl 5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-(trifluoromethylsulfonyloxy)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
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