Nombre: 4-[(1S,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]amino]-1-isopropyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoate
SMILES:
CC(C)[C@@H]1CCC2(NC(=O)CN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](c6ccc(C(=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12Molecular Processing
Molecular formula
C42H63N2O5S-
Molecular weight
708.04
Exact mass
707.4463
XLogP
6.47
TPSA
106.61
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
50
Rings
7
Aromatic rings
1
Saturated rings
6
Aliphatic rings
6
Stereo centers
10
Undefined stereo
1
Formal charge
-1
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.81
Molar refractivity
196.04
Supplementary Information
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