Structure Database (LMSD)
Systematic Name
5β,6β-epoxygorgostane-1α,3β,11α,15α-tetrol 11,15-diacetate
Synonyms
- 5beta,6beta-epoxygorgostane-11alpha,15alpha-diacetoxy-1alpha,3beta-diol
LM ID
LMST01060031
Formula
Exact Mass
Calculate m/z
574.386955
Sum Composition
Status
Curated
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)
ZHIDDULYDZTYFV-MWHCYHMZSA-N
InChi (Click to copy)
InChI=1S/C34H54O7/c1-16(2)18(4)31(7)14-24(31)17(3)23-12-25(39-19(5)35)29-22-11-28-34(41-28)13-21(37)10-27(38)33(34,9)30(22)26(40-20(6)36)15-32(23,29)8/h16-18,21-30,37-38H,10-15H2,1-9H3/t17-,18+,21-,22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)[C@]2(C)[C@@]3([H])[C@H](OC(=O)C)C[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)C[C@H](OC(=O)C)[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
41
Rings
6
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
578.85
Topological Polar Surface Area
105.59
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
6.86
Molar Refractivity
156.44
Admin
Created at
1st Feb 2021
Updated at
1st Feb 2021