SCS-C007749
rhodomonasterol C
Pathway: Terpenoids
Superclass: Steroids
Class: Androstane 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
Rhodomonas sp.
(NA)
Kingdom
NA
Phylum
NA
Class
Cryptophyceae
Order
Pyrenomonadales
Family
Pyrenomonadaceae
Genus
Rhodomonas
Species
Rhodomonas sp.
South China Sea
DOI:
10.1002/cbdv.202501291
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
318.4 Da
Threshold ≤ 500
ALogP
1.89
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:
C19H26O4
Molecular Weight:
318.4130 Da
SMILES:
C[C@]12C[C@@H](O)[C@@]3(O)C(=C1CCC2=O)C=C[C@H]1C[C@@H](O)CC[C@@]13C
InChIKey:
XSTOPIWIXJXSCT-AANYRWAZSA-N
InChI:
InChI=1S/C19H26O4/c1-17-10-16(22)19(23)14(13(17)5-6-15(17)21)4-3-11-9-12(20)7-8-18(11,19)2/h3-4,11-12,16,20,22-23H,5-10H2,1-2H3/t11-,12-,16+,17-,18-,19-/m0/s1
Calculated Properties
ALogP:
1.885 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.7368 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007749
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Androstane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.