Structure database (LMSD)

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LM IDLMST05020040
Common Name-
Systematic Name[(13S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-
cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Synonyms-
Exact Mass
366.1137 (neutral)    Calculate m/z:
FormulaC18H22O6S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID20758708
InChIKeyDTMWSKSAMRZGQH-PEDDLLMLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H22O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23
)15(19)9-13(10)11/h8-9,11-12,14,19H,2-7H2,1H3,(H,21,22,23)/t11?,12?,14?,18-/m0/s
1
SMILESS(=O)(=O)(O)OC1=C(C=C2C(=C1)CCC1C2CC[C@]2(C)C(CCC21)=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
320.31Topological Polar
Surface Area
100.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP4.25Molar
Refractivity
89.81