methyl (2S,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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

C29H36N2O10 — CID 101420761

About methyl (2S,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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 101420761) has the molecular formula C29H36N2O10 and a molecular weight of 572.61 g/mol. Its IUPAC name is methyl (2S,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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: 101420761
• Molecular Formula: C29H36N2O10
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.24
• IUPAC Name: methyl (2S,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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]1c2[nH]c3ccccc3c2CCN1C(C)=O
• InChI: InChI=1S/C29H36N2O10/c1-4-15-18(11-21-23-17(9-10-31(21)14(2)33)16-7-5-6-8-20(16)30-23)19(27(37)38-3)13-39-28(15)41-29-26(36)25(35)24(34)22(12-32)40-29/h4-8,13,15,18,21-22,24-26,28-30,32,34-36H,1,9-12H2,2-3H3/t15-,18-,21-,22+,24+,25-,26+,28-,29-/m0/s1
• InChIKey: HJHQNQRRYDFEDL-HWUPYFRNSA-N
• XLogP: 0.65
• TPSA: 171.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	5
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,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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 101420761) is methyl (2S,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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]1c2[nH]c3ccccc3c2CCN1C(C)=O.

What is the InChIKey of methyl (2S,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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 HJHQNQRRYDFEDL-HWUPYFRNSA-N. The full InChI is InChI=1S/C29H36N2O10/c1-4-15-18(11-21-23-17(9-10-31(21)14(2)33)16-7-5-6-8-20(16)30-23)19(27(37)38-3)13-39-28(15)41-29-26(36)25(35)24(34)22(12-32)40-29/h4-8,13,15,18,21-22,24-26,28-30,32,34-36H,1,9-12H2,2-3H3/t15-,18-,21-,22+,24+,25-,26+,28-,29-/m0/s1.

What are the key properties of methyl (2S,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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 572.61 g/mol, XLogP of 0.65, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S)-4-[[(1S)-2-acetyl-1,3,4,9-tetrahydropyrido[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 101420761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).