Structure Database (LMSD)
Systematic Name
5β,6β-epoxygorgostane-1α,3β,11α,12β-tetrol 12-acetate
Synonyms
- 5beta,6beta-epoxygorgostane-12beta-acetoxy-1alpha,3beta,11alpha-triol
LM ID
LMST01060025
Formula
Exact Mass
Calculate m/z
532.37639
Sum Composition
Status
Active
3D model of
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)
The structure and absolute configuration of the marine sterol gorgosterol.,
J Am Chem Soc, 1970
J Am Chem Soc, 1970
Pubmed ID:
5432671
String Representations
InChiKey (Click to copy)
WONLWKSLTBTTRD-NYPNIYCSSA-N
InChi (Click to copy)
InChI=1S/C32H52O6/c1-15(2)17(4)29(6)14-23(29)16(3)21-9-10-22-20-12-25-32(38-25)13-19(34)11-24(35)31(32,8)26(20)27(36)28(30(21,22)7)37-18(5)33/h15-17,19-28,34-36H,9-14H2,1-8H3/t16-,17+,19-,20-,21+,22-,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)[C@]2(C)[C@@]3([H])[C@H](O)[C@@H](OC(C)=O)[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])C[C@H]3O[C@]32C[C@@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
6
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
538.10
Topological Polar Surface Area
99.52
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
6.29
Molar Refractivity
146.89
Admin
Created at
1st Feb 2021
Updated at
1st Feb 2021