10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-2,5,8,11,14,30-hexaoxo-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹?,²¹.1²³,²?]tritriaconta-18,20,23(31),24,26,32-hexaen-28-yl acetate
AlkaPlorer ID: AK319015
Synonym: None
IUPAC Name: [(13S,16S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-2,5,8,11,14,30-hexaoxo-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-28-yl] acetate
Structure
SMILES: COC1=CC=C(CC2C(O)=N[C@@H](C)C(=O)N(C)[C@H]3CC4=CC=C(C=C4)OC4=CC(=CC=C4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(OC(C)=O)C(N=C3O)C(O)=NC(C)C(O)=NC(C)C(=O)N2C)C=C1
InChI: InChI=1S/C47H58N6O16/c1-22-41(59)49-23(2)45(63)52(5)31(18-26-8-13-29(65-7)14-9-26)42(60)50-24(3)46(64)53(6)32-19-27-10-15-30(16-11-27)67-34-20-28(40(66-25(4)55)36(44(62)48-22)51-43(32)61)12-17-33(34)68-47-39(58)38(57)37(56)35(21-54)69-47/h8-17,20,22-24,31-32,35-40,47,54,56-58H,18-19,21H2,1-7H3,(H,48,62)(H,49,59)(H,50,60)(H,51,61)/t22?,23?,24-,31?,32-,35+,36?,37+,38-,39+,40?,47+/m0/s1
InChIKey: WQXPDCSSMUFLBC-WUWYLGKPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Rauvolfia verticillata | Rauvolfia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 963.0070000000004
TPSA？: 315.12
MolLogP？: 2.096900000000004
Number of H-Donors: 8
Number of H-Acceptors: 16
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|