SCS-C007552
(22E)-3β,5α-dihydroxy-6β-ethoxycholesta-7,22-diene
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
Dysidea avara
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
Dysidea avara
South China Sea
DOI:
10.1002/cbdv.202100578
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
444.7 Da
Threshold ≤ 500
ALogP
6.29
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H48O3
Molecular Weight:
444.7000 Da
SMILES:
CCO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/CC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O
InChIKey:
YVRRKNNBGTWUKE-WEAUMKLRSA-N
InChI:
InChI=1S/C29H48O3/c1-7-32-26-17-22-24-12-11-23(20(4)10-8-9-19(2)3)27(24,5)15-14-25(22)28(6)16-13-21(30)18-29(26,28)31/h8,10,17,19-21,23-26,30-31H,7,9,11-16,18H2,1-6H3/b10-8+/t20-,21+,23-,24+,25+,26-,27-,28-,29+/m1/s1
Calculated Properties
ALogP:
6.295 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
6
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8621 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007552
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.