SCS-C004580
[(2S)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
![Structure of [(2S)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate](/scsmarinenp/static/images/structures/SCS-C004580.png)
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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
Scleronephthya sp.
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Scleronephthya
Species
NA
South China Sea
DOI:
10.1002/jccs.200400031
· Journal of the Chinese Chemical Society (Taipei)
Drug-likeness (Lipinski Ro5)
Molecular Weight
372.5 Da
Threshold ≤ 500
ALogP
5.19
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H36O3
Molecular Weight:
372.5490 Da
SMILES:
CC(=O)OC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
ZDJFZKKZRYIOJS-GLBRWSEESA-N
InChI:
InChI=1S/C24H36O3/c1-15(14-27-16(2)25)20-7-8-21-19-6-5-17-13-18(26)9-11-23(17,3)22(19)10-12-24(20,21)4/h9,11,15,17,19-22H,5-8,10,12-14H2,1-4H3/t15-,17+,19+,20-,21+,22+,23+,24-/m1/s1
Calculated Properties
ALogP:
5.190 lipophilicity
TPSA:
43.37 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004580
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.