Structure database (LMSD)

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LM IDLMST03040004
Common Name1-Hydroxyvitamin D5
Systematic Name(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-poriferastatrien-1,3-diol
Synonyms-
Exact Mass
428.3654 (neutral)    Calculate m/z:
FormulaC29H48O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D5 and derivatives [ST0304]
PubChem CID24779655
InChIKeyNWFOBODUYTUMNC-SAHLGKDNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H48O2/c1-7-22(19(2)3)11-10-20(4)26-14-15-27-23(9-8-16-29(26,27)6)12-
13-24-17-25(30)18-28(31)21(24)5/h12-13,19-20,22,25-28,30-31H,5,7-11,14-18H2,1-4,
6H3/b23-12+,24-13-/t20-,22+,25-,26?,27+,28+,29-/m1/s1
SMILESC1(=C/C=C2\C(=C)[C@@H](O)C[C@H](O)C\2)/CCC[C@]2(C)C([C@]([H])(C)CC[C@H](CC)C(C)C
)CC[C@@]/12[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings3Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
482.84Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.80Molar
Refractivity
132.77