SCS-C007528
(22R)-22-acetoxy-3β,6α,11-trihydroxy-9,11-seco-5α-cholest-7-en-9-one
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Iciligorgia sp.
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Iciligorgia
Species
Iciligorgia sp.
South China Sea
DOI:
10.1002/cbdv.202000266
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
492.7 Da
Threshold ≤ 500
ALogP
4.44
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C29H48O6
Molecular Weight:
492.6970 Da
SMILES:
CC(=O)O[C@H](CCC(C)C)[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO
InChIKey:
YIWFILTYVWKFGN-NAEQAKMSSA-N
InChI:
InChI=1S/C29H48O6/c1-17(2)7-10-26(35-19(4)31)18(3)22-8-9-23(28(22,5)13-14-30)21-16-25(33)24-15-20(32)11-12-29(24,6)27(21)34/h16-18,20,22-26,30,32-33H,7-15H2,1-6H3/t18-,20-,22+,23-,24+,25-,26+,28+,29-/m0/s1
Calculated Properties
ALogP:
4.443 lipophilicity
TPSA:
104.06 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
9
Ring Count:
3
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8621 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007528
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.