Structure Database (LMSD)

Common Name
Ximaosteroid C
Systematic Name
3β,6α-diacetoxy-5α-pregn-1,20-diene
Synonyms
  • 3beta,6alpha-dihydroxy-pregn-1,20-dien-3,6-diacetate
LM ID
LMST02030216
Status
Active
Exact Mass
Calculate m/z
400.26136
Formula
C25H36O4
Abbrev
ST 26:4;O3
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)
RCFOMLRYMGHTOF-HKHKHGNYSA-N
InChi (Click to copy)
InChI=1S/C25H36O4/c1-6-17-7-8-20-19-14-23(29-16(3)27)22-13-18(28-15(2)26)9-11-25(22,5)21(19)10-12-24(17,20)4/h6,9,11,17-23H,1,7-8,10,12-14H2,2-5H3/t17-,18-,19-,20-,21-,22+,23-,24+,25+/m0/s1
SMILES (Click to copy)
[C@@]12(C)[C@@]([H])(C=C)CC[C@@]1([H])[C@]1([H])C[C@H](OC(=O)C)[C@@]3([H])C[C@@H](OC(=O)C)C=C[C@]3(C)[C@@]1([H])CC2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Scleronephthya (#2623516)
Anthozoa (#6101)
Ximaosteroids A-D, new steroids from the Hainan soft coral Scleronephthya sp.,
Steroids, 2009
Pubmed ID: 19715713

Other Databases

PubChem CID
52931509

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 416.22
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.65
Molar Refractivity 112.84

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Created at
-
Updated at
4th Feb 2021