SCS-C003520
ximaosteroid C
Pathway: Terpenoids
Superclass: Steroids
Class: Pregnane 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
Scleronephthya sp.
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Scleronephthya
Species
NA
Hainan Island
DOI:
10.1016/j.steroids.2009.08.007
· Steroids
Drug-likeness (Lipinski Ro5)
Molecular Weight
400.6 Da
Threshold ≤ 500
ALogP
5.08
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H36O4
Molecular Weight:
400.5600 Da
SMILES:
C=C[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(C)=O)[C@H]4C[C@@H](OC(C)=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
RCFOMLRYMGHTOF-HKHKHGNYSA-N
InChI:
InChI=1S/C25H36O4/c1-6-17-7-8-20-19-14-23(29-16(3)27)22-13-18(28-15(2)26)9-11-25(22,5)21(19)10-12-24(17,20)4/h6,9,11,17-23H,1,7-8,10,12-14H2,2-5H3/t17-,18-,19-,20-,21-,22+,23-,24+,25+/m0/s1
Calculated Properties
ALogP:
5.081 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.7600 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003520
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Pregnane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.