Neonaucleoside A
AlkaPlorer ID: AK083314
Synonym: '(-)-Bahienoside A', '(-)-Neonaucleoside A', 'Bahienoside A', 'Bahienoside B', '(+)-Bahienoside B'
IUPAC Name: methyl (2R,3S,4R)-3-ethenyl-4-[2-[(1R)-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Structure
SMILES: C=C[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1CCN1CCC2=C(NC3=CC=CC=C23)[C@H]1C[C@H]1C(C(=O)OC)=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C=C
InChI: InChI=1S/C44H58N2O18/c1-5-20-22(26(39(55)57-3)18-59-41(20)63-43-37(53)35(51)33(49)30(16-47)61-43)11-13-46-14-12-24-23-9-7-8-10-28(23)45-32(24)29(46)15-25-21(6-2)42(60-19-27(25)40(56)58-4)64-44-38(54)36(52)34(50)31(17-48)62-44/h5-10,18-22,25,29-31,33-38,41-45,47-54H,1-2,11-17H2,3-4H3/t20-,21-,22+,25+,29+,30+,31+,33+,34+,35-,36-,37+,38+,41+,42+,43-,44-/m0/s1
InChIKey: LQIRTDPVBLPFPL-HMCPGHOPSA-N
Source
Properties Information
Molecule Weight: 902.9440000000004
TPSA？: 288.85
MolLogP？: -0.8564999999999905
Number of H-Donors: 9
Number of H-Acceptors: 19
RingCount: 7
Activities Information
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