CCC(=O)OC1(CCC2C1(CC(C3C2CC(C4=CC(=O)C=CC34C)C)O)C)C(=O)C(O)OC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C
Название: [1-hydroxy-2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoate
SMILES: CCC(=O)OC1(CCC2C1(CC(C3C2CC(C4=CC(=O)C=CC34C)C)O)C)C(=O)C(O)OC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C

Molecular Processing

Molecular formula
C46H68N4O13
Molecular weight
885.06
Exact mass
884.4783
XLogP
3.18
TPSA
244.04
H-bond donors
5
H-bond acceptors
13
Rotatable bonds
13
Heavy atoms
63
Rings
5
Aromatic rings
0
Saturated rings
4
Aliphatic rings
5
Stereo centers
13
Undefined stereo
13
Formal charge
0
Heteroatoms
17
Covalent units
1
Fraction Csp3
0.739
Molar refractivity
226.71

Supplementary Information

InChIKey: POMXAFHCKMJEQC-JQVQMVRWSA-N
Синонимы
POMXAFHCKMJEQC-JQVQMVRWSA-NN-(N-(N-(N-(1,1-Dimethylethoxycarbonyl)-L-alanyl)-L-alanyl)-L -prolyl)-L-valine [11beta,21-dihydroxy-3,20-dioxo-6alpha-methyl-17-propionyloxy-pregna-1,4-dien-21-yl] ester
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