bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone

C33H32N2O7 — CID 174286833

About bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone

bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone (PubChem CID 174286833) has the molecular formula C33H32N2O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone.

Molecular Properties

• Compound Name: bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone
• PubChem CID: 174286833
• Molecular Formula: C33H32N2O7
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.22
• IUPAC Name: bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone
• SMILES: O=C(c1cc(O)c2c3c1C[C@H]1NCC[C@]34[C@H]1C=C[C@H](O)[C@@H]4O2)c1cc(O)c2c3c1C[C@H]1NCC[C@]34[C@H]1C=C[C@H](O)[C@@H]4O2
• InChI: InChI=1S/C33H32N2O7/c36-21-3-1-17-19-9-13-15(11-23(38)28-25(13)32(17,5-7-34-19)30(21)41-28)27(40)16-12-24(39)29-26-14(16)10-20-18-2-4-22(37)31(42-29)33(18,26)6-8-35-20/h1-4,11-12,17-22,30-31,34-39H,5-10H2/t17-,18-,19+,20+,21-,22-,30-,31-,32-,33-/m0/s1
• InChIKey: JTKCPEPDUKOTJM-PKWUJZAGSA-N
• XLogP: 1.26
• TPSA: 140.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone?

The IUPAC name of bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone (CID 174286833) is bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone.

What is the SMILES notation for bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone?

The canonical SMILES for bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone is O=C(c1cc(O)c2c3c1C[C@H]1NCC[C@]34[C@H]1C=C[C@H](O)[C@@H]4O2)c1cc(O)c2c3c1C[C@H]1NCC[C@]34[C@H]1C=C[C@H](O)[C@@H]4O2.

What is the InChIKey of bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone?

The InChIKey is JTKCPEPDUKOTJM-PKWUJZAGSA-N. The full InChI is InChI=1S/C33H32N2O7/c36-21-3-1-17-19-9-13-15(11-23(38)28-25(13)32(17,5-7-34-19)30(21)41-28)27(40)16-12-24(39)29-26-14(16)10-20-18-2-4-22(37)31(42-29)33(18,26)6-8-35-20/h1-4,11-12,17-22,30-31,34-39H,5-10H2/t17-,18-,19+,20+,21-,22-,30-,31-,32-,33-/m0/s1.

What are the key properties of bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone?

bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone has a molecular weight of 568.63 g/mol, XLogP of 1.26, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone is sourced from PubChem (CID 174286833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).