SCS-C004851
methyl isosartortuoate
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
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 tortuosum
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton tortuosum
South China Sea
DOI:
10.1021/ja00261a030
· Journal of the American Chemical Society
Drug-likeness (Lipinski Ro5)
Molecular Weight
698.9 Da
Threshold ≤ 500
ALogP
6.45
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C41H62O9
Molecular Weight:
698.9380 Da
SMILES:
COC(=O)[C@@]12CC(=O)[C@@H](C(C)C)CC(=O)[C@@H](C)CCC[C@@H](C)CC(=O)[C@@H]1CC(C)=C1[C@@H]3C[C@@](C)(O)[C@H](CC[C@](C)(O)C(=O)CC/C(C)=C/[C@H]12)O3
InChIKey:
IUFADCFIPUMBSM-AGJMFCRVSA-N
InChI:
InChI=1S/C41H62O9/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,21-33(28)44)38(46)49-9)17-25(4)13-14-35(45)39(7,47)16-15-36-40(8,48)22-34(37)50-36/h17,23-24,26,28-30,34,36,47-48H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29+,30-,34+,36+,39+,40-,41+/m1/s1
Calculated Properties
ALogP:
6.453 lipophilicity
TPSA:
144.27 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
9
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.7805 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004851
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.