(1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid

C29H34N2O13 — CID 166038737

About (1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid

(1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid (PubChem CID 166038737) has the molecular formula C29H34N2O13 and a molecular weight of 618.59 g/mol. Its IUPAC name is (1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
• PubChem CID: 166038737
• Molecular Formula: C29H34N2O13
• Molecular Weight: 618.59 g/mol
• Exact Mass: 618.21
• IUPAC Name: (1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid
• 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]1C[C@]1(C(=O)O)NC(C(=O)O)Cc2c1[nH]c1ccccc21
• InChI: InChI=1S/C29H34N2O13/c1-3-12-15(16(25(38)41-2)11-42-26(12)44-27-22(35)21(34)20(33)19(10-32)43-27)9-29(28(39)40)23-14(8-18(31-29)24(36)37)13-6-4-5-7-17(13)30-23/h3-7,11-12,15,18-22,26-27,30-35H,1,8-10H2,2H3,(H,36,37)(H,39,40)/t12-,15+,18?,19+,20+,21-,22+,26+,27-,29+/m1/s1
• InChIKey: WIRWQLBFPMJKAM-BCOVHFRGSA-N
• XLogP: -0.92
• TPSA: 237.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid?

The IUPAC name of (1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid (CID 166038737) is (1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid.

What is the SMILES notation for (1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid?

The canonical SMILES for (1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid is 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]1C[C@]1(C(=O)O)NC(C(=O)O)Cc2c1[nH]c1ccccc21.

What is the InChIKey of (1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid?

The InChIKey is WIRWQLBFPMJKAM-BCOVHFRGSA-N. The full InChI is InChI=1S/C29H34N2O13/c1-3-12-15(16(25(38)41-2)11-42-26(12)44-27-22(35)21(34)20(33)19(10-32)43-27)9-29(28(39)40)23-14(8-18(31-29)24(36)37)13-6-4-5-7-17(13)30-23/h3-7,11-12,15,18-22,26-27,30-35H,1,8-10H2,2H3,(H,36,37)(H,39,40)/t12-,15+,18?,19+,20+,21-,22+,26+,27-,29+/m1/s1.

What are the key properties of (1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid?

(1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid has a molecular weight of 618.59 g/mol, XLogP of -0.92, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid is sourced from PubChem (CID 166038737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).