Structure database (LMSD)

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LM IDLMST01110011
Common Name23,24-dihydro-5α-calystanol
Systematic Name(24S)-23S,28R-cyclostigmastan-3β-ol
Synonyms-
Exact Mass
414.3862 (neutral)    Calculate m/z:
FormulaC29H50O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCalysterols and cyclopropyl sidechain derivatives [ST0111]
AbbrevST 29:1;O
PubChem CID52931488
InChIKeyYQSCMUYRADBXNP-OZXSPJJYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H50O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h17-27,30H,7-16H2,1-6H3/t18-,19-,20+,21+,22+,23+,24-,25+,26+,27+,28+,29-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C[C@H]5[C@H]([C@@H]5C(C)C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1
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StatusActive
ReferencesMarine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
457.25Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.86Molar
Refractivity
126.50