SCS-C003509
(22E,24S)-24-methyl-19-norcholesta-1,3,5(10),22-tetraen-3-ol
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids | 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
380.6 Da
Threshold ≤ 500
ALogP
7.35
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H40O
Molecular Weight:
380.6160 Da
SMILES:
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey:
NXXMTWFZPIADGB-RDBPJOJYSA-N
InChI:
InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-7,9,11,16-19,23-26,28H,8,10,12-15H2,1-5H3/b7-6+/t18-,19-,23-,24-,25-,26+,27-/m1/s1
Calculated Properties
ALogP:
7.349 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
4
Ring Count:
4
(1 aromatic)
Chiral Centers:
7
Fsp³:
0.7037 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003509
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.