methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

C27H33ClN2O9 — CID 135058864

About methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 135058864) has the molecular formula C27H33ClN2O9 and a molecular weight of 565.02 g/mol. Its IUPAC name is methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• PubChem CID: 135058864
• Molecular Formula: C27H33ClN2O9
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.19
• IUPAC Name: methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• 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@@H]1NCCc2c1[nH]c1c(Cl)cccc21
• InChI: InChI=1S/C27H33ClN2O9/c1-3-12-15(9-18-21-14(7-8-29-18)13-5-4-6-17(28)20(13)30-21)16(25(35)36-2)11-37-26(12)39-27-24(34)23(33)22(32)19(10-31)38-27/h3-6,11-12,15,18-19,22-24,26-27,29-34H,1,7-10H2,2H3/t12-,15+,18+,19-,22-,23+,24-,26+,27+/m1/s1
• InChIKey: JMIOKBQZIJDUAQ-PCOJOSTGSA-N
• XLogP: 1.05
• TPSA: 162.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The IUPAC name of methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 135058864) is methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

What is the SMILES notation for methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The canonical SMILES for methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 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@@H]1NCCc2c1[nH]c1c(Cl)cccc21.

What is the InChIKey of methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The InChIKey is JMIOKBQZIJDUAQ-PCOJOSTGSA-N. The full InChI is InChI=1S/C27H33ClN2O9/c1-3-12-15(9-18-21-14(7-8-29-18)13-5-4-6-17(28)20(13)30-21)16(25(35)36-2)11-37-26(12)39-27-24(34)23(33)22(32)19(10-31)38-27/h3-6,11-12,15,18-19,22-24,26-27,29-34H,1,7-10H2,2H3/t12-,15+,18+,19-,22-,23+,24-,26+,27+/m1/s1.

What are the key properties of methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 565.02 g/mol, XLogP of 1.05, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4S)-4-[[(1S)-8-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 135058864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).