Structure Database (LMSD)

Common Name
Hippuristanacetal
Systematic Name
3α-acetoxy-11β-hydroxy-24S-methyl-5α-furospirostane 18,20R-lactone
Synonyms
LM ID
LMST01090005
Status
Active
Exact Mass
Calculate m/z
516.308705
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)
FBXCZFKRVKDTMI-VSHMDOCLSA-N
InChi (Click to copy)
InChI=1S/C30H44O7/c1-15-13-30(37-26(15,3)4)28(6)24-22(35-30)12-20-19-8-7-17-11-18(34-16(2)31)9-10-27(17,5)23(19)21(32)14-29(20,24)25(33)36-28/h15,17-24,32H,7-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23+,24+,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@@H](O)C[C@]45C(=O)O[C@]6([C@]7(O[C@H]([C@@H]46)C[C@@]5([H])[C@]3([H])CC[C@@]2([H])C[C@H](OC(=O)C)C1)C[C@H](C)C(C)(C)O7)C

References

Reference
18-oxygenated polyfunctional steroids from the gorgonian Isis hippuris
Tetrahedron Letts 1981
DOI: 10.1016/S0040-4039(01)90550-7

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Isis hippuris (#1074818)
Anthozoa (#6101)
18-oxygenated polyfunctional steroids from the gorgonian Isis hippuris,
Tetrahedron Letts, 1981

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 7
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 497.29
Topological Polar Surface Area 97.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 6.10
Molar Refractivity 135.99

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Created at
-
Updated at
10th Mar 2021