SCS-C004155
anthogorgsteroid D
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
Anthogorgia sp.
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Anthogorgia
Species
NA
Beihai
DOI:
10.1002/hlca.201100384
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
420.6 Da
Threshold ≤ 500
ALogP
3.91
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H44O4
Molecular Weight:
420.6340 Da
SMILES:
CC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
AQDAYDTZHUECMQ-DGVXBDTNSA-N
InChI:
InChI=1S/C26H44O4/c1-15(2)6-7-16(3)19-8-9-20-18-13-23(29)26(30)14-17(27)12-22(28)25(26,5)21(18)10-11-24(19,20)4/h6-7,15-23,27-30H,8-14H2,1-5H3/b7-6+/t16-,17+,18+,19-,20+,21+,22-,23-,24-,25+,26+/m1/s1
Calculated Properties
ALogP:
3.911 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.9231 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004155
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.