Structure database (LMSD)

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LM IDLMST01060008
Common NameA-norgorgostanol
Systematic Name3β-hydroxymethyl-A-nor-5α-gorgostane
Synonyms-
Exact Mass
428.4018 (neutral)    Calculate m/z:
FormulaC30H52O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassGorgosterols and derivatives [ST0106]
AbbrevST 30:1;O
PubChem CID52931415
InChIKeyZPCMMGCCNMFRSF-ZZVAJMFUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H52O/c1-18(2)20(4)30(7)16-27(30)19(3)23-10-11-25-22-8-9-24-21(17-31)12-14-29(24,6)26(22)13-15-28(23,25)5/h18-27,31H,8-17H2,1-7H3/t19?,20-,21-,22+,23-,24+,25+,26+,27-,28-,29+,30-/m1/s1
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SMILES
C1C[C@@]2([C@@]3([H])CC[C@]4(C)[C@@H](C([C@H]5C[C@]5(C)[C@H](C)C(C)C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])[C@H]1CO)C
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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 Atoms31Rings5Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
474.55Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.10Molar
Refractivity
131.05