Structure Database (LMSD)
Common Name
Cladiellasterol A
Systematic Name
9,11-dioxo-9,11-seco-5α-ergosta-7-en-3β,6α-diol
Synonyms
LM ID
LMST01031279
Formula
Exact Mass
Calculate m/z
446.33961
Sum Composition
Status
Active
3D model of Cladiellasterol A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WJIRSXNIUPWBFF-JIZBIFJASA-N
InChi (Click to copy)
InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h14,16-20,22-25,30-31H,7-13,15H2,1-6H3/t18-,19+,20-,22+,23-,24+,25-,27+,28-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)C(=O)C([C@]3([H])CC[C@@]([H])([C@@]3(C)CC=O)[C@]([H])(C)CC[C@H](C)C(C)C)=C[C@H](O)[C@@]2([H])C[C@@H](O)C1
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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
3
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
483.12
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.93
Molar Refractivity
128.98
Admin
Created at
27th Apr 2022
Updated at
27th Apr 2022