SCS-C004553
(1S,4aS,4bR,6aS,10aS,10bR,12aS)-4b,7,7,10a,12a-pentamethyl-12-oxo-4,4a,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-1,2-dicarbaldehyde
Pathway: Terpenoids
Superclass: Sesterterpenoids
Class: Scalarane sesterterpenoids
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
Glossodoris rufomarginata
(NA)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Chromodorididae
Genus
Glossodoris
Species
Glossodoris rufomarginata
South China Sea
DOI:
10.1021/np040087s
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
384.6 Da
Threshold ≤ 500
ALogP
5.17
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H36O3
Molecular Weight:
384.5600 Da
SMILES:
CC1(C)CCC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@@H](C=O)C(C=O)=CC[C@H]4[C@]3(C)CC[C@@H]12
InChIKey:
KWZUECIPBRPVAL-KZLDNJQNSA-N
InChI:
InChI=1S/C25H36O3/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16(14-26)17(15-27)25(19,5)21(28)13-20(23)24/h7,14-15,17-20H,6,8-13H2,1-5H3/t17-,18-,19-,20+,23-,24-,25+/m0/s1
Calculated Properties
ALogP:
5.175 lipophilicity
TPSA:
51.21 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004553
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesterterpenoids
NPClassifier Class:
Scalarane sesterterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.