SCS-C000023
(23R,24R)-23,24-dimethylcholesta-17(20)-en-3β,5α,6β-triol
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
Sarcophyton sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
NA
Weizhou Island
· 20 m
DOI:
10.3390/md1103077
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
462.7 Da
Threshold ≤ 500
ALogP
5.08
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H50O4
Molecular Weight:
462.7150 Da
SMILES:
C/C(C[C@@H](C)[C@H](C)C(C)C)=C1/C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
VIEKBSSYKKYXRT-AVFZLPTFSA-N
InChI:
InChI=1S/C29H50O4/c1-16(2)19(5)17(3)12-18(4)23-14-24(31)26-21-13-25(32)29(33)15-20(30)8-11-28(29,7)22(21)9-10-27(23,26)6/h16-17,19-22,24-26,30-33H,8-15H2,1-7H3/b23-18+/t17-,19-,20+,21-,22+,24+,25-,26-,27-,28-,29+/m1/s1
Calculated Properties
ALogP:
5.081 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.9310 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000023
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.