SCS-C004412
(1S,2S,3R,5R,8S,11S,12S,15R,16R)-15-ethenyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
Pathway: Terpenoids
Superclass: Steroids
Class: Pregnane steroids
Chemical Structure
![Structure of (1S,2S,3R,5R,8S,11S,12S,15R,16R)-15-ethenyl-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one](/scsmarinenp/static/images/structures/SCS-C004412.png)
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
Scleronephthya sp.
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Scleronephthya
Species
NA
South China Sea
DOI:
10.1002/hlca.200490209
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
314.5 Da
Threshold ≤ 500
ALogP
4.39
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H30O2
Molecular Weight:
314.4690 Da
SMILES:
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
PBWQDXFSQWUXPJ-BDWWLHETSA-N
InChI:
InChI=1S/C21H30O2/c1-4-12-6-8-15-14-7-5-13-11-17(22)18-19(23-18)21(13,3)16(14)9-10-20(12,15)2/h4,12-16,18-19H,1,5-11H2,2-3H3/t12-,13-,14-,15-,16-,18-,19-,20+,21-/m0/s1
Calculated Properties
ALogP:
4.388 lipophilicity
TPSA:
29.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
5
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004412
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Pregnane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.