SCS-C005411
20β,23S-dihydroxycholest-1-ene-3,22-dione
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Subergorgia suberosa
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Subergorgia
Species
Subergorgia suberosa
Yaozhou Island
DOI:
10.1016/j.steroids.2013.10.007
· Steroids
Drug-likeness (Lipinski Ro5)
Molecular Weight
430.6 Da
Threshold ≤ 500
ALogP
4.72
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C27H42O4
Molecular Weight:
430.6290 Da
SMILES:
CC(C)C[C@H](O)C(=O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey:
DJBWBBBSKNHXBK-KMPNGZQTSA-N
InChI:
InChI=1S/C27H42O4/c1-16(2)14-22(29)24(30)27(5,31)23-9-8-20-19-7-6-17-15-18(28)10-12-25(17,3)21(19)11-13-26(20,23)4/h10,12,16-17,19-23,29,31H,6-9,11,13-15H2,1-5H3/t17-,19-,20-,21-,22-,23-,25-,26-,27+/m0/s1
Calculated Properties
ALogP:
4.718 lipophilicity
TPSA:
74.60 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8519 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005411
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.