(1S,4R,7S,10R,13S,16S)-7-(hydroxymethyl)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
AlkaPlorer ID: AK555383
Synonym: None
IUPAC Name: (1S,4R,7S,10S,13S)-7-(hydroxymethyl)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
Structure
SMILES: COC1=CC=C(C[C@H]2C(O)=N[C@@H](C)C(=O)N(C)C3CC4=CC=C(C=C4)OC4=CC(=CC=C4OC)C[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](CO)C(=O)N2C)N(C)C3=O)C=C1
InChI: InChI=1S/C41H50N6O10/c1-23-36(49)44-30(22-48)40(53)45(3)31(18-25-8-13-28(55-6)14-9-25)38(51)43-24(2)39(52)47(5)33-19-26-10-15-29(16-11-26)57-35-21-27(12-17-34(35)56-7)20-32(37(50)42-23)46(4)41(33)54/h8-17,21,23-24,30-33,48H,18-20,22H2,1-7H3,(H,42,50)(H,43,51)(H,44,49)/t23-,24+,30+,31+,32+,33?/m1/s1
InChIKey: WASXNYRXXQONPG-PASMDGQESA-N
Reference
Solution forms of bouvardin and relatives from NMR studies. 6-O-Methylbouvardin
PubChem CID: 125769
LOTUS: LTS0154117
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bouvardia ternifolia | Bouvardia | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 786.883
TPSA？: 206.62
MolLogP？: 3.339400000000003
Number of H-Donors: 4
Number of H-Acceptors: 10
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|