Structure Database (LMSD)

Systematic Name
15α-acetoxy-5α-chloro-6β,14β,dihydroxy-1-oxo-witha2,24-dien-26,22-olide
Synonyms
LM ID
LMST01160048
Formula
C30H41O7Cl
Exact Mass
Calculate m/z
548.254083
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Withanolides and derivatives [ST0116]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Physalis nicandroides (#304159)
Magnoliopsida (#3398)
Withanolide-Type Steroids from Physalis nicandroides Inhibit HIV Transcription.,
J Nat Prod, 2021
Pubmed ID: 34549952

String Representations

InChiKey (Click to copy)
JTYDVLMHUDHXKR-LYDDYJSBSA-N
InChi (Click to copy)
InChI=1S/C30H41ClO7/c1-15-12-22(38-26(35)16(15)2)17(3)20-14-25(37-18(4)32)30(36)21-13-24(34)29(31)10-7-8-23(33)28(29,6)19(21)9-11-27(20,30)5/h7-8,17,19-22,24-25,34,36H,9-14H2,1-6H3/t17-,19-,20+,21+,22+,24+,25-,27+,28-,29-,30+/m0/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)[C@@]3(Cl)CC=CC(=O)[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@H]3CC(C)=C(C)C(=O)O3)C[C@H](OC(=O)C)[C@]21O)[H]

Other Databases

PubChem CID
102034179

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 529.30
Topological Polar Surface Area 112.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 5.70
Molar Refractivity 143.61

Admin

Created at
28th Sep 2021
Updated at
28th Sep 2021