Structure Database (LMSD)
Common Name
Hippuristanacetal
Systematic Name
3α-acetoxy-11β-hydroxy-24S-methyl-5α-furospirostane 18,20R-lactone
Synonyms
LM ID
LMST01090005
Formula
Exact Mass
Calculate m/z
516.308705
Sum Composition
Status
Active
3D model of Hippuristanacetal
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
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
Tetrahedron Letts, 1981
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
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
Admin
Created at
-
Updated at
10th Mar 2021