Structure Database (LMSD)
Common Name
Clakrefielin A
Systematic Name
Synonyms
3D model of Clakrefielin A
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
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cladiella krempfi
(#1382565)
Anthozoa
(#6101)
Uncommon eunicellin-based diterpenoid and 9, 11-secosteroid from the Sanya soft coral Cladiella krempfi: Structure and stereochemistry,
Tetrahedron Letts, 2022
Tetrahedron Letts, 2022
String Representations
InChiKey (Click to copy)
DVLTVWYLBGCEST-CCQKMTPOSA-N
InChi (Click to copy)
InChI=1S/C24H38O6/c1-6-7-19(27)30-24(5)11-10-18-23(4,28)12-17(26)20-14(2)8-9-16(15(3)13-25)21(20)22(24)29-18/h8,15-16,18,20-22,25,28H,6-7,9-13H2,1-5H3/t15?,16-,18-,20-,21-,22-,23+,24-/m1/s1
SMILES (Click to copy)
C1=C(C)[C@@]2(C(=O)C[C@@](O)(C)[C@@H]3O[C@@H]([C@](C)(OC(CCC)=O)CC3)[C@]2([H])[C@@H](C(C)CO)C1)[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
3
Aromatic Rings
Rotatable Bonds
6
Van der Waals Molecular Volume
431.50
Topological Polar Surface Area
95.13
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
4.62
Molar Refractivity
115.18
Admin
Created at
27th Apr 2022
Updated at
27th Apr 2022