Structure Database (LMSD)

Common Name
Clakrefielin A
Systematic Name
Synonyms
LM ID
LMPR0104210005
Status
Active
Exact Mass
Calculate m/z
422.26684
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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]

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

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