Structure Database (LMSD)

Common Name
18-(3-Hydroxy-3-methylbutyl)-20-methyl-9,10-secopregna-5,7,10(19),20-tetraene-1,3-diol
Systematic Name
(5Z,7E)-(1S,3R)-18-(3-hydroxy-3-methyl-butyl)-20-methyl-9,10-seco-5,7,10(19),20-pregnatetraen-1,3-diol
Synonyms
LM ID
LMST03020625
Formula
C27H42O3
Exact Mass
Calculate m/z
414.313395
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
KWFWTQWAIRCRNT-FYZGZGSBSA-N
InChi (Click to copy)
InChI=1S/C27H42O3/c1-18(2)23-11-12-24-20(9-10-21-16-22(28)17-25(29)19(21)3)8-6-14-27(23,24)15-7-13-26(4,5)30/h9-10,22-25,28-30H,1,3,6-8,11-17H2,2,4-5H3/b20-9+,21-10-/t22-,23-,24+,25+,27+/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(CCCC(O)(C)C)[C@@]([H])(C(=C)C)CC[C@@]\23[H])/C(=C)[C@@H](O)C[C@@H]1O

Other Databases

PubChem CID
11101757

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 454.39
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.48
Molar Refractivity 125.55

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Updated at
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