(4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one

C33H33NO4 — CID 15970504

About (4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one

(4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one (PubChem CID 15970504) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is (4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one.

Molecular Properties

• Compound Name: (4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
• PubChem CID: 15970504
• Molecular Formula: C33H33NO4
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.24
• IUPAC Name: (4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
• SMILES: CN1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2C(=O)[C@@]2(CCc4ccccc4C2)C[C@@]3(O)[C@@H]1C5
• InChI: InChI=1S/C33H33NO4/c1-34-16-15-32-27-23-11-12-25(37-19-21-7-3-2-4-8-21)28(27)38-30(32)29(35)31(20-33(32,36)26(34)17-23)14-13-22-9-5-6-10-24(22)18-31/h2-12,26,30,36H,13-20H2,1H3/t26-,30-,31+,32-,33+/m0/s1
• InChIKey: ANHGSTOMQDNSKX-BOPGGASKSA-N
• XLogP: 4.40
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one?

The IUPAC name of (4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one (CID 15970504) is (4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one.

What is the SMILES notation for (4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one?

The canonical SMILES for (4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one is CN1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2C(=O)[C@@]2(CCc4ccccc4C2)C[C@@]3(O)[C@@H]1C5.

What is the InChIKey of (4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one?

The InChIKey is ANHGSTOMQDNSKX-BOPGGASKSA-N. The full InChI is InChI=1S/C33H33NO4/c1-34-16-15-32-27-23-11-12-25(37-19-21-7-3-2-4-8-21)28(27)38-30(32)29(35)31(20-33(32,36)26(34)17-23)14-13-22-9-5-6-10-24(22)18-31/h2-12,26,30,36H,13-20H2,1H3/t26-,30-,31+,32-,33+/m0/s1.

What are the key properties of (4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one?

(4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one has a molecular weight of 507.63 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one is sourced from PubChem (CID 15970504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).