UNPD179640
AlkaPlorer ID: AK319112
Synonym: None
IUPAC Name: (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate
Structure
SMILES: O=C(O)C1=C/C(=C/C=[N+]2/C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3C[C@H]2C(=O)[O-])C[C@@H](C(=O)O)N1
InChI: InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1
InChIKey: JFSHCYUNIKQIPE-XAZCMKEVSA-N
Source
Properties Information
Molecule Weight: 712.6140000000001
TPSA？: 328.5299999999999
MolLogP？: -5.874099999999988
Number of H-Donors: 11
Number of H-Acceptors: 17
RingCount: 5
Activities Information
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