Structure Database (LMSD)

Systematic Name
3β,4α-dihydroxy-5α-pregnan-16-one
Synonyms
LM ID
LMST02030329
Formula
C21H34O3
Exact Mass
Calculate m/z
334.250795
Sum Composition
ST 21:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Heynea trijuga (#1495524)
Magnoliopsida (#3398)
A pentanortriterpenoid with a novel carbon skeleton and a new pregnane from Trichilia connaroides,
Can J Chem, 2003

String Representations

InChiKey (Click to copy)
KKKOTCYOROYVJG-ULVVBTIWSA-N
InChi (Click to copy)
InChI=1S/C21H34O3/c1-4-13-18(23)11-16-12-5-6-15-19(24)17(22)8-10-21(15,3)14(12)7-9-20(13,16)2/h12-17,19,22,24H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17+,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@@H](O)[C@]2([H])CC[C@@]3([H])[C@]4([H])CC(=O)[C@H](CC)[C@@]4(C)CC[C@]3([H])[C@@]12C

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 346.15
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.14
Molar Refractivity 94.32

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Created at
9th Apr 2024
Updated at
9th Apr 2024