methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C27H34N2O10 — CID 11135370

About methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 11135370) has the molecular formula C27H34N2O10 and a molecular weight of 546.57 g/mol. Its IUPAC name is methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 11135370
• Molecular Formula: C27H34N2O10
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.22
• IUPAC Name: methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[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]2[C@H]([C@H]3NCCc4c3[nH]c3ccccc43)[C@H](O)C[C@@H]12
• InChI: InChI=1S/C27H34N2O10/c1-36-25(35)14-10-37-26(39-27-24(34)23(33)22(32)17(9-30)38-27)18-13(14)8-16(31)19(18)21-20-12(6-7-28-21)11-4-2-3-5-15(11)29-20/h2-5,10,13,16-19,21-24,26-34H,6-9H2,1H3/t13-,16+,17+,18+,19+,21+,22+,23-,24+,26-,27+/m0/s1
• InChIKey: OCAHJZIVWQCZJJ-HIJXQYATSA-N
• XLogP: -0.80
• TPSA: 182.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 11135370) is methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[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]2[C@H]([C@H]3NCCc4c3[nH]c3ccccc43)[C@H](O)C[C@@H]12.

What is the InChIKey of methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is OCAHJZIVWQCZJJ-HIJXQYATSA-N. The full InChI is InChI=1S/C27H34N2O10/c1-36-25(35)14-10-37-26(39-27-24(34)23(33)22(32)17(9-30)38-27)18-13(14)8-16(31)19(18)21-20-12(6-7-28-21)11-4-2-3-5-15(11)29-20/h2-5,10,13,16-19,21-24,26-34H,6-9H2,1H3/t13-,16+,17+,18+,19+,21+,22+,23-,24+,26-,27+/m0/s1.

What are the key properties of methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 546.57 g/mol, XLogP of -0.80, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aR,6R,7R,7aR)-6-hydroxy-7-[(1R)-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,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 11135370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).