CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)Cl)C)C)NCCN7CCS(=O)(=O)CC7
الاسم: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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]benzoyl chloride
SMILES: CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)Cl)C)C)NCCN7CCS(=O)(=O)CC7

Molecular Processing

Molecular formula
C42H61ClN2O3S
Molecular weight
709.48
Exact mass
708.4091
XLogP
8.79
TPSA
66.48
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
7
Heavy atoms
49
Rings
7
Aromatic rings
1
Saturated rings
5
Aliphatic rings
6
Stereo centers
9
Undefined stereo
9
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.738
Molar refractivity
202.35

Supplementary Information

InChIKey: BNIOJNGPQJNLGL-ZTESCHFWSA-N
مرادفات
SCHEMBL12697863BNIOJNGPQJNLGL-ZTESCHFWSA-N4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((2-(1,1-dioxido-4-thiomorpholinyl)ethyl)amino)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-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)benzoyl chloride
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