Structure Database (LMSD)
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Calyx nicaeensis
(#2025859)
Demospongiae
(#6042)
Marine Sterols,
Nat Prod Rep, 1991
Nat Prod Rep, 1991
DOI:
10.1039/NP9910800465
String Representations
InChiKey (Click to copy)
DGVAMOFXXLTRHE-DPAQBDIFSA-N
InChi (Click to copy)
InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC#CC(C)C)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
427.09
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
6.90
Molar Refractivity
118.11
Admin
Created at
-
Updated at
-