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
C21H32O4
Abbrev
ST 21:2;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

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