SCS-C003403
subergorgol H
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
Sanya Meishan
DOI:
10.1016/j.steroids.2013.05.009
· Steroids
Drug-likeness (Lipinski Ro5)
Molecular Weight
432.6 Da
Threshold ≤ 500
ALogP
4.82
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C27H44O4
Molecular Weight:
432.6450 Da
SMILES:
CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO
InChIKey:
XCBBQSGRJITHQH-SVANQVPXSA-N
InChI:
InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h7,16,18-19,21-24,28-30H,6,8-15H2,1-5H3/t18-,19+,21-,22+,23-,24+,26-,27+/m1/s1
Calculated Properties
ALogP:
4.821 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8148 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003403
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.