(2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol

C23H27N5O7 — CID 58538275

About (2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol

(2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol (PubChem CID 58538275) has the molecular formula C23H27N5O7 and a molecular weight of 485.50 g/mol. Its IUPAC name is (2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol
• PubChem CID: 58538275
• Molecular Formula: C23H27N5O7
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.19
• IUPAC Name: (2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(O[C@@H]2OC(c4nn[nH]n4)[C@H](O)[C@H](O)C2O)C=CC3[C@H]1C5
• InChI: InChI=1S/C23H27N5O7/c1-28-7-6-23-10-3-5-13(20(23)34-18-12(29)4-2-9(14(18)23)8-11(10)28)33-22-17(32)15(30)16(31)19(35-22)21-24-26-27-25-21/h2-5,10-11,13,15-17,19-20,22,29-32H,6-8H2,1H3,(H,24,25,26,27)/t10?,11-,13?,15+,16-,17?,19?,20+,22-,23+/m1/s1
• InChIKey: DJELVDVPSZBLIT-KTCVWSIRSA-N
• XLogP: -1.08
• TPSA: 166.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol?

The IUPAC name of (2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol (CID 58538275) is (2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(O[C@@H]2OC(c4nn[nH]n4)[C@H](O)[C@H](O)C2O)C=CC3[C@H]1C5.

What is the InChIKey of (2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol?

The InChIKey is DJELVDVPSZBLIT-KTCVWSIRSA-N. The full InChI is InChI=1S/C23H27N5O7/c1-28-7-6-23-10-3-5-13(20(23)34-18-12(29)4-2-9(14(18)23)8-11(10)28)33-22-17(32)15(30)16(31)19(35-22)21-24-26-27-25-21/h2-5,10-11,13,15-17,19-20,22,29-32H,6-8H2,1H3,(H,24,25,26,27)/t10?,11-,13?,15+,16-,17?,19?,20+,22-,23+/m1/s1.

What are the key properties of (2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol?

(2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol has a molecular weight of 485.50 g/mol, XLogP of -1.08, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-2-[[(4R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(2H-tetrazol-5-yl)oxane-3,4,5-triol is sourced from PubChem (CID 58538275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).