Structure Database (LMSD)

Common Name
Hippuristanolide
Systematic Name
3α-acetoxy-24-methyl-(11β,18),(18,20R)-diepoxy-5α-furospirostane
Synonyms
LM ID
LMST01090006
Status
Active
Exact Mass
Calculate m/z
500.31379
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)
VTXVCHLLYAKBLO-SIUFOHQSSA-N
InChi (Click to copy)
InChI=1S/C30H44O6/c1-15-13-30(36-26(15,3)4)28(6)24-21(34-30)12-20-19-8-7-17-11-18(32-16(2)31)9-10-27(17,5)23(19)22-14-29(20,24)25(33-22)35-28/h15,17-25H,7-14H2,1-6H3/t15?,17-,18+,19-,20-,21-,22-,23+,24+,25+,27-,28+,29+,30?/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@H]4O[C@]5([H])O[C@]6(C7(OC(C)(C)C(C)C7)O[C@@H]7[C@H]6[C@]5([C@]([H])([C@]3([H])CC[C@@]2([H])C[C@H](OC(=O)C)C1)C7)C4)C

References

Reference
Marine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Isis hippuris (#1074818)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 8
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 478.78
Topological Polar Surface Area 71.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 7.23
Molar Refractivity 134.15

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Updated at
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