Structure Database (LMSD)

Common Name
14beta,20(S)-14-deoxy-20-hydropoststerone
Systematic Name
2β,3β,20S-trihydroxy-5β,14β-pregn-7-ene-6-one
Synonyms
LM ID
LMST02030250
Status
Active
Exact Mass
Calculate m/z
348.23006
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)
VEFOZAXGMUOADG-OTAVXWSXSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-11(22)13-4-5-14-12-8-17(23)16-9-18(24)19(25)10-21(16,3)15(12)6-7-20(13,14)2/h8,11,13-16,18-19,22,24-25H,4-7,9-10H2,1-3H3/t11-,13+,14+,15-,16-,18+,19-,20+,21+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]4([H])CC[C@]([H])([C@H](C)O)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cyanotis arachnoidea (#1503182)
Magnoliopsida (#3398)
A Commercial Extract of Cyanotis arachnoidea Roots as a Source of Unusual Ecdysteroid Derivatives with Insect Hormone Receptor Binding Activity.,
J Nat Prod, 2021
Pubmed ID: 34143640

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 352.30
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 3.32
Molar Refractivity 96.20

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Created at
21st Jun 2021
Updated at
21st Jun 2021