CCOCOC1CCC2(C(C1)CCC3C2CCC4(C3(CCC4(C#CC(=O)O)O)O)C)C
Name: 3-[(3S,5R,8R,9S,10S,13S,14S)-3-(ethoxymethoxy)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoic acid
SMILES: CCOCOC1CCC2(C(C1)CCC3C2CCC4(C3(CCC4(C#CC(=O)O)O)O)C)C

Molecular Processing

Molecular formula
C25H38O6
Molecular weight
434.57
Exact mass
434.2668
XLogP
3.34
TPSA
96.22
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
31
Rings
4
Aromatic rings
0
Saturated rings
4
Aliphatic rings
4
Stereo centers
8
Undefined stereo
8
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.88
Molar refractivity
114.91

Supplementary Information

InChIKey: QTQKBCFEJGNMCX-ZNGOOMTGSA-N
Synonyms
SCHEMBL7385126QTQKBCFEJGNMCX-ZNGOOMTGSA-N17-hydroxy-17-carboxyethynyl-3beta-ethoxymethoxy-14-hydroxy-5beta,14beta-androstane
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Involved in 1 reactions→

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