(2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

C23H27NO10 — CID 67631418

About (2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (PubChem CID 67631418) has the molecular formula C23H27NO10 and a molecular weight of 477.47 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• PubChem CID: 67631418
• Molecular Formula: C23H27NO10
• Molecular Weight: 477.47 g/mol
• Exact Mass: 477.16
• IUPAC Name: (2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
• SMILES: CN1CC[C@]23c4c5cc(C6(O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
• InChI: InChI=1S/C23H27NO10/c1-24-5-4-22-9-2-3-12(25)20(22)33-17-13(22)8(7-11(9)24)6-10(14(17)26)23(32)19(29)16(28)15(27)18(34-23)21(30)31/h2-3,6,9,11-12,15-16,18-20,25-29,32H,4-5,7H2,1H3,(H,30,31)/t9-,11+,12-,15-,16-,18-,19+,20-,22-,23?/m0/s1
• InChIKey: UVPSMISFLRNQSP-HYNXKASYSA-N
• XLogP: -2.09
• TPSA: 180.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.47
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (CID 67631418) is (2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is CN1CC[C@]23c4c5cc(C6(O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.

What is the InChIKey of (2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?

The InChIKey is UVPSMISFLRNQSP-HYNXKASYSA-N. The full InChI is InChI=1S/C23H27NO10/c1-24-5-4-22-9-2-3-12(25)20(22)33-17-13(22)8(7-11(9)24)6-10(14(17)26)23(32)19(29)16(28)15(27)18(34-23)21(30)31/h2-3,6,9,11-12,15-16,18-20,25-29,32H,4-5,7H2,1H3,(H,30,31)/t9-,11+,12-,15-,16-,18-,19+,20-,22-,23?/m0/s1.

What are the key properties of (2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid has a molecular weight of 477.47 g/mol, XLogP of -2.09, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 67631418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).