SCS-C002340
cholest-28-methyl-23,24-cyclopropane-Δ5-4-one
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
Sargassum sp.
(NA)
Original source name: Sargassum vachellianum, Ulva lactuca, Sargassum polycystcum, Caulerpa sertularioides, Hypnea charoides, Laurencia majuscule lucas, Hydroclathrus clathratus
Kingdom
NA
Phylum
Ochrophyta
Class
Phaeophyceae
Order
Fucales
Family
Sargassaceae
Genus
Sargassum
Species
NA
Xisha Islands
The Journal of Organic Chemistry, 2005.
Drug-likeness (Lipinski Ro5)
Molecular Weight
426.7 Da
Threshold ≤ 500
ALogP
6.67
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H46O2
Molecular Weight:
426.6850 Da
SMILES:
CC(C)C1C(C)C1CC(C)C1CCC2C3CC=C4C(=O)C(O)CCC4(C)C3CCC12C
InChIKey:
CYEIJRKSMYAHGE-UHFFFAOYSA-N
InChI:
InChI=1S/C29H46O2/c1-16(2)26-18(4)20(26)15-17(3)21-9-10-22-19-7-8-24-27(31)25(30)12-14-29(24,6)23(19)11-13-28(21,22)5/h8,16-23,25-26,30H,7,9-15H2,1-6H3
Calculated Properties
ALogP:
6.670 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
5
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.8966 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002340
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.