Structure Database (LMSD)

Common Name
24-Nor-9,11-seco-11-acetoxy-3,6-dihydroxycholest-7,22-dien-9-one
Systematic Name
3β,6α-dihydroxy-11-acetoxy-24-nor-9,11-seco-cholest-7,22E-diene-9-one
Synonyms
LM ID
LMST03020680
Formula
C28H44O5
Exact Mass
Calculate m/z
460.318875
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)
HURHMFSVMAENRK-NQZWFRJXSA-N
InChi (Click to copy)
InChI=1S/C28H44O5/c1-17(2)7-8-18(3)22-9-10-23(27(22,5)13-14-33-19(4)29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,16-18,20,22-25,30-31H,9-15H2,1-6H3/b8-7+/t18-,20+,22-,23+,24-,25+,27-,28+/m1/s1
SMILES (Click to copy)
C1(C(=O)[C@@]2(C)CC[C@H](O)C[C@]2([H])[C@@H](O)C=1)[C@]1([H])CC[C@]([H])([C@@]([H])(/C=C/C(C)C)C)[C@@]1(C)CCOC(=O)C

Other Databases

CHEBI ID
183551
PubChem CID
10367008

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 489.27
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.72
Molar Refractivity 130.78

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Created at
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Updated at
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