bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid

C36H40N2O12S — CID 90025535

About bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid

bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid (PubChem CID 90025535) has the molecular formula C36H40N2O12S and a molecular weight of 724.79 g/mol. Its IUPAC name is bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid.

Molecular Properties

• Compound Name: bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid
• PubChem CID: 90025535
• Molecular Formula: C36H40N2O12S
• Molecular Weight: 724.79 g/mol
• Exact Mass: 724.23
• IUPAC Name: bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid
• SMILES: COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=S(=O)(O)O
• InChI: InChI=1S/2C18H19NO4.H2O4S/c2*1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;1-5(2,3)4/h2*3-6,13,16,21H,7-9H2,1-2H3;(H2,1,2,3,4)/t2*13-,16+,17+,18-;/m11./s1
• InChIKey: UEVFEOWRBXXYNU-KDKWOIFOSA-N
• XLogP: 1.00
• TPSA: 192.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.79
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid?

The IUPAC name of bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid (CID 90025535) is bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid.

What is the SMILES notation for bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid?

The canonical SMILES for bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid is COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=S(=O)(O)O.

What is the InChIKey of bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid?

The InChIKey is UEVFEOWRBXXYNU-KDKWOIFOSA-N. The full InChI is InChI=1S/2C18H19NO4.H2O4S/c2*1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;1-5(2,3)4/h2*3-6,13,16,21H,7-9H2,1-2H3;(H2,1,2,3,4)/t2*13-,16+,17+,18-;/m11./s1.

What are the key properties of bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid?

bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid has a molecular weight of 724.79 g/mol, XLogP of 1.00, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid is sourced from PubChem (CID 90025535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).