Name: 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-(2-(pyridin-3-ylamino)ethylamino)-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
SMILES:
C=C(C)[C@@H]1CC[C@]2(NCCNc3cccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12Molecular Processing
Molecular formula
C43H59N3O2
Molecular weight
649.96
Exact mass
649.4607
XLogP
9.88
TPSA
74.25
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
8
Heavy atoms
48
Rings
7
Aromatic rings
2
Saturated rings
4
Aliphatic rings
5
Stereo centers
9
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.628
Molar refractivity
196.76
Supplementary Information
Details werden geladen…
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