Structure database (LMSD)

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LM IDLMST01150001
Common NameDemissidine
Systematic Namesolanidan-3β-ol
Synonyms-
Exact Mass
399.3501 (neutral)    Calculate m/z:
FormulaC27H45NO
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSolanidines and alkaloid derivatives [ST0115]
PubChem CID101379
InChIKeyJALVTHFTYRPDMB-HRRTYWNUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9
-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,
21-,22-,23+,24-,25-,26-,27-/m0/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@H](C)[C@@]6([H])CC[C@H](C)CN6[C@H]5C[C@@
]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
421.29Topological Polar
Surface Area
23.47Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.88Molar
Refractivity
120.48