SCS-C003511
24-methylenecholesta-1,4-dien-3-one
Pathway: Terpenoids
Superclass: Steroids
Class: Ergostane 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
Dendronephthya studeri
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Dendronephthya
Species
Dendronephthya studeri
Xiaodonghai
DOI:
10.1021/np100562n
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
394.6 Da
Threshold ≤ 500
ALogP
7.54
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H42O
Molecular Weight:
394.6430 Da
SMILES:
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey:
UVAVWWCPGAHKIW-QVMRCSLBSA-N
InChI:
InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h13,15,17-18,20,23-26H,3,7-12,14,16H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27+,28-/m1/s1
Calculated Properties
ALogP:
7.539 lipophilicity
TPSA:
17.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003511
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.