Structure Database (LMSD)

Common Name
Ximaosteroid B
Systematic Name
3β,6α-diacetoxy-5α-pregn-20-ene
Synonyms
  • 3beta,6alpha-dihydroxy-pregn-20-en-3,6-diacetate
LM ID
LMST02030215
Status
Active
Exact Mass
Calculate m/z
402.27701
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)
PLRPCQBSVPIXPU-HKHKHGNYSA-N
InChi (Click to copy)
InChI=1S/C25H38O4/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/h6,17-23H,1,7-14H2,2-5H3/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)CC[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

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 418.86
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.88
Molar Refractivity 112.93

Admin

Created at
-
Updated at
4th Feb 2021