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Carboxystrictosidine

PubChem CID: 10483216

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Compound Synonyms 5-Carboxystrictosidine, Carboxystrictosidine, (5S)-5-Carboxystrictosidine, 34371-47-6, (-)-5-Carboxystrictosidine, 5(S)-5-Carboxystrictosidine, DD33P75ZZV, 5beta-Carboxystrictosidine, 5beta-Carboxy-3-isovincoside, Strictosidine, 5beta-carboxy-, (1S,3S)-1-[[(2S,3R,4S)-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]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid, (1S,3S)-1-(((2S,3R,4S)-3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl)methyl)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indole-3-carboxylic acid, UNII-DD33P75ZZV, MEGxp0_001136, CHEMBL4442305, ACon1_002223, DTXSID001347342, GLXC-26405, (2S)-3alpha-Ethenyl-2beta-(beta-D-glucopyranosyloxy)-3,4-dihydro-4alpha-[[(1S,3R)-2,3,4,9-tetrahydro-3-carboxy-1H-pyrido[3,4-b]indol-1-yl]methyl]-2H-pyran-5-carboxylic acid 5-methyl ester, 34371-11-4, 5.BETA.-CARBOXYSTRICTOSIDINE, AKOS040763168, 5.BETA.-CARBOXY-3-ISOVINCOSIDE, NCGC00179705-03, STRICTOSIDINE, 5.BETA.-CARBOXY-, BRD-K10211066-001-01-5, (1S,3S)-1-(((2S,3R,4S)-3-ETHENYL-2-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-2H-PYRAN-4-YL)METHYL)-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOLE-3-CARBOXYLIC ACID, (5S)-5-Carboxystrictosidine, (1S,3S)-1-[[(2S,3R,4S)-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]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid, 1H-PYRIDO(3,4-B)INDOLE-3-CARBOXYLIC ACID, 1-((3-ETHENYL-2-(.BETA.-L-GLUCOPYRANOSYLOXY)-3,4-DIHYDRO-5-(METHOXYCARBONYL)-2H-PYRAN-4-YL)METHYL)-2,3,4,9-TETRAHYDRO-, (2S-(2.ALPHA.,3.BETA.,4.BETA.(1R*,3R*)))-, 1H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-((3-ethenyl-2-(beta-L-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl)methyl)-2,3,4,9-tetrahydro-, (2S-(2alpha,3beta,4beta(1R*,3R*)))-
Topological Polar Surface Area 200.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 1010.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1S,3S)-1-[[(2S,3R,4S)-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]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Prediction Hob 0.0
Xlogp -2.1
Molecular Formula C28H34N2O11
Prediction Swissadme 0.0
Inchi Key LHKZIVMTXZLOTP-RMKGEEGASA-N
Fcsp3 0.5
Logs -2.134
Rotatable Bond Count 9.0
Logd 0.63
Compound Name Carboxystrictosidine
Prediction Hob Swissadme 0.0
Exact Mass 574.216
Formal Charge 0.0
Monoisotopic Mass 574.216
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 574.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -1.6793536243902452
Inchi InChI=1S/C28H34N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,11-12,14,18-20,22-24,27-34H,1,8-10H2,2H3,(H,35,36)/t12-,14+,18+,19+,20-,22-,23+,24-,27+,28+/m1/s1
Smiles COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

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