CC(C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)OC5CCCOC5)C)C)C(CC(C(C)(C)O)O)S(=O)(=O)C6=CC=CC=C6
Nombre: (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
SMILES: CC(C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)OC5CCCOC5)C)C)C(CC(C(C)(C)O)O)S(=O)(=O)C6=CC=CC=C6

Molecular Processing

Molecular formula
C38H56O6S
Molecular weight
640.93
Exact mass
640.3798
XLogP
7.05
TPSA
93.06
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
9
Heavy atoms
45
Rings
6
Aromatic rings
1
Saturated rings
4
Aliphatic rings
5
Stereo centers
10
Undefined stereo
10
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.737
Molar refractivity
177.38

Supplementary Information

InChIKey: KEELTXAPHKVMJO-BWNJWQEJSA-N
Sinónimos
SCHEMBL11251709KEELTXAPHKVMJO-BWNJWQEJSA-N(24R)-22xi-phenylsulfonyl-5,7-cholestadiene-3beta,24,25-triol 3-tetrahydropyranyl ether
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