methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C27H32N2O9 — CID 46878353

About methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 46878353) has the molecular formula C27H32N2O9 and a molecular weight of 528.56 g/mol. Its IUPAC name is methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 46878353
• Molecular Formula: C27H32N2O9
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.21
• IUPAC Name: methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C([C@@H]3NCCc4c3[nH]c3ccccc43)=CC[C@H]12
• InChI: InChI=1S/C27H32N2O9/c1-35-25(34)16-11-36-26(38-27-24(33)23(32)22(31)18(10-30)37-27)19-13(16)6-7-15(19)20-21-14(8-9-28-20)12-4-2-3-5-17(12)29-21/h2-5,7,11,13,18-20,22-24,26-33H,6,8-10H2,1H3/t13-,18-,19+,20+,22-,23+,24-,26+,27-/m1/s1
• InChIKey: CNDZNSRMCKQXEC-FEVNHLBLSA-N
• XLogP: 0.15
• TPSA: 162.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	0.15
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 (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 46878353) is methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C([C@@H]3NCCc4c3[nH]c3ccccc43)=CC[C@H]12.

What is the InChIKey of methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is CNDZNSRMCKQXEC-FEVNHLBLSA-N. The full InChI is InChI=1S/C27H32N2O9/c1-35-25(34)16-11-36-26(38-27-24(33)23(32)22(31)18(10-30)37-27)19-13(16)6-7-15(19)20-21-14(8-9-28-20)12-4-2-3-5-17(12)29-21/h2-5,7,11,13,18-20,22-24,26-33H,6,8-10H2,1H3/t13-,18-,19+,20+,22-,23+,24-,26+,27-/m1/s1.

What are the key properties of methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 528.56 g/mol, XLogP of 0.15, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aS,7aS)-7-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 46878353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).