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
C30H44O7
Abbrev
ST 30:5;O7
Show lipids differing only in stereochemistry/bond geometry
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Furospirostanols and derivatives [ST0109]

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
44584015

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
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Updated at
10th Mar 2021