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RA-XIII

AlkaPlorer ID: AK021035

Synonym: '', 'RA XIII'

IUPAC Name: 3-[(1S,4R,7S,10S,13S,16S)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-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-7-yl]propanoic acid

Structure

SMILES: COC1=CC=C(C[C@H]2C(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[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](CCC(=O)O)C(=O)N2C)N(C)C3=O)C=C1

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InChI: InChI=1S/C48H60N6O16/c1-24-42(61)51-31(16-18-38(56)57)46(65)52(3)32(19-26-7-12-29(67-6)13-8-26)44(63)50-25(2)45(64)54(5)34-20-27-9-14-30(15-10-27)68-36-22-28(21-33(43(62)49-24)53(4)47(34)66)11-17-35(36)69-48-41(60)40(59)39(58)37(23-55)70-48/h7-15,17,22,24-25,31-34,37,39-41,48,55,58-60H,16,18-21,23H2,1-6H3,(H,49,62)(H,50,63)(H,51,61)(H,56,57)/t24-,25+,31+,32+,33+,34+,37-,39-,40+,41-,48-/m1/s1

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InChIKey: KGNAXTMQQANFON-VUYAFSJYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Rubia cordifolia Rubia Rubiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 977.034

TPSA？: 313.84

MolLogP？: 1.3820000000000066

Number of H-Donors: 8

Number of H-Acceptors: 15

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information