(1S,2R,5R,6S,7S)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
AlkaPlorer ID: AK337618
Synonym: None
IUPAC Name: (1S,2R,5R,6S,7S)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
Structure
SMILES: COC1=CC=CC(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N([C@H](C)C2=CC=CC=C2)[C@H]4C(=O)NC2CCCCC2)=C1
InChI: InChI=1S/C31H35N3O5/c1-19(20-10-5-3-6-11-20)34-27(29(36)32-21-12-7-4-8-13-21)31-17-16-24(39-31)25(26(31)30(34)37)28(35)33-22-14-9-15-23(18-22)38-2/h3,5-6,9-11,14-19,21,24-27H,4,7-8,12-13H2,1-2H3,(H,32,36)(H,33,35)/t19-,24+,25-,26+,27+,31+/m1/s1
InChIKey: AVPOELLPRJFYDU-JXASMDOKSA-N
Reference
Farnesoid X-activated receptor antagonists from a marine sponge Spongia sp.
PubChem CID: 99748506
Source
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Properties Information
Molecule Weight: 529.6370000000003
TPSA？: 96.97
MolLogP？: 3.9944000000000015
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
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