SCS-C004368
N-[(1aS,4S,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulen-4a-yl]formamide
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Aromadendrane sesquiterpenoids
Chemical Structure
![Structure of N-[(1aS,4S,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulen-4a-yl]formamide](/scsmarinenp/static/images/structures/SCS-C004368.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
Hexabranchus sanguineus
(NA)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Hexabranchidae
Genus
Hexabranchus
Species
Hexabranchus sanguineus
South China Sea
DOI:
10.1039/b805113p
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
249.4 Da
Threshold ≤ 500
ALogP
3.22
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H27NO
Molecular Weight:
249.3980 Da
SMILES:
C[C@H]1CC[C@@]2(NC=O)[C@H]1[C@@H]1[C@H](CC[C@@H]2C)C1(C)C
InChIKey:
XKLUOZVZDDWYQN-GSTZKUONSA-N
InChI:
InChI=1S/C16H27NO/c1-10-7-8-16(17-9-18)11(2)5-6-12-14(13(10)16)15(12,3)4/h9-14H,5-8H2,1-4H3,(H,17,18)/t10-,11-,12-,13+,14-,16-/m0/s1
Calculated Properties
ALogP:
3.219 lipophilicity
TPSA:
29.10 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
2
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.9375 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004368
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Aromadendrane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.