SCS-C006832
24-methylcholest-5-ene-3β,25-diol
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
Xestospongia testudinaria
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Petrosiidae
Genus
Xestospongia
Species
Xestospongia testudinaria
South China Sea
· 7-10 m
DOI:
10.1016/j.chemphyslip.2011.08.002
· Chemistry and Physics of Lipids
Drug-likeness (Lipinski Ro5)
Molecular Weight
416.7 Da
Threshold ≤ 500
ALogP
6.75
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H48O2
Molecular Weight:
416.6900 Da
SMILES:
C[C@H](CC[C@H](C)C(C)(C)O)C1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey:
VTJZYXUUWSKREG-MLMDHFQTSA-N
InChI:
InChI=1S/C28H48O2/c1-18(7-8-19(2)26(3,4)30)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,5)25(22)14-16-28(23,24)6/h9,18-19,21-25,29-30H,7-8,10-17H2,1-6H3/t18-,19+,21+,22?,23?,24+,25?,27+,28-/m1/s1
Calculated Properties
ALogP:
6.750 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.9286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006832
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.