Structure database (LMSD)

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LM IDLMST01040171
Common Name24R-Ethyl-26,26,27-trimethyl-3β-hydroxycholesta-7,26-(30)-diene
Systematic Name26,27-dimethyl-26-methylene-5α-stigmast-7-en-3β-ol
Synonyms24R-ethyl-26-methylene-26,27-dimethyl-cholest-7-en-3β-ol
Exact Mass
454.4175 (neutral)    Calculate m/z:
FormulaC32H54O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
AbbrevST 32:2;O
PubChem CID52931390
InChIKeyDKQVQUXYUJYSOV-BBSSGLBRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H54O/c1-8-23(26(9-2)21(3)4)11-10-22(5)28-14-15-29-27-13-12-24-20-25(33)16-18-31(24,6)30(27)17-19-32(28,29)7/h13,22-26,28-30,33H,3,8-12,14-20H2,1-2,4-7H3/t22-,23-,24+,25+,26?,28-,29+,30+,31+,32-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](CC)C(CC)C(C)=C)CC[C@@]4([H])C3=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 Atoms33Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
516.23Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP9.26Molar
Refractivity
142.49