Structure Database (LMSD)
Common Name
Subergorgiaol H
Systematic Name
9,10-seco-1,3,5(10),22E-cholestatetraen-3,8β,9α,15β-tetraol
Synonyms
3D model of Subergorgiaol H
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
Subergorgia rubra
(#1440973)
Anthozoa
(#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
J Steroid Biochem Mol Biol, 2022
Pubmed ID:
35031429
String Representations
InChiKey (Click to copy)
PKDBKCNGYSFGER-UPDZUKMCSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-17(2)7-6-8-19(4)22-16-23(29)25-26(22,5)13-12-24(30)27(25,31)14-11-20-15-21(28)10-9-18(20)3/h6,8-10,15,17,19,22-25,28-31H,7,11-14,16H2,1-5H3/b8-6+/t19-,22-,23-,24-,25-,26-,27+/m1/s1
SMILES (Click to copy)
C1=C(C)C(CC[C@@]2(O)[C@]3([H])[C@H](O)C[C@@]([H])([C@@]3(C)CC[C@H]2O)[C@]([H])(C)/C=C/CC(C)C)=CC(O)=C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
3
Aromatic Rings
1
Rotatable Bonds
7
Van der Waals Molecular Volume
452.28
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
5.62
Molar Refractivity
126.36
Admin
Created at
16th Feb 2022
Updated at
16th Feb 2022