Structure Database (LMSD)

Common Name
9(11)-dehydroxyhecogenin
Systematic Name
(25R)-12-oxo-5α-spirost-9(11)en-3β-ol
Synonyms
  • (25R)-3beta-hydroxy-5alpha-spirost-9(11)en-12-one
LM ID
LMST01080093
Status
Active
Exact Mass
Calculate m/z
428.29266
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
YLZUMNXGXFXZNQ-DSOOVKJGSA-N
InChi (Click to copy)
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h13,15-19,21-22,24,28H,5-12,14H2,1-4H3/t15-,16?,17+,18+,19-,21+,22+,24+,25+,26-,27-/m1/s1
SMILES (Click to copy)
O[C@@H]1C[C@]2([H])CC[C@@]3([H])[C@]4([H])C[C@@H]5O[C@]6(C(C)[C@@H]5[C@@]4(C)C(=O)C=C3[C@@]2(C)CC1)OC[C@H](C)CC6

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 461.04
Topological Polar Surface Area 57.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.82
Molar Refractivity 126.92

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Created at
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Updated at
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