Structure Database (LMSD)

Common Name
3beta,27-dihydroxy-5-cholesten-7-one
Systematic Name
(25R)-7-oxo-cholest-5-en-3β,27-diol
Synonyms
  • 3beta,26-dihydroxy-5-cholesten-7-one
LM ID
LMST04030180
Formula
Exact Mass
Calculate m/z
416.329045
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
LFNAJBFFWWMSEW-HNFKANRHSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC[C@@H](C)CO)CC[C@@]4([H])[C@]3([H])C(=O)C=C2C[C@@H](O)C1

Other Databases

CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 447.31
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.11
Molar Refractivity 121.86

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Created at
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Updated at
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