(2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C42H45NO5 — CID 6728923

About (2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

(2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 6728923) has the molecular formula C42H45NO5 and a molecular weight of 643.82 g/mol. Its IUPAC name is (2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

• Compound Name: (2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• PubChem CID: 6728923
• Molecular Formula: C42H45NO5
• Molecular Weight: 643.82 g/mol
• Exact Mass: 643.33
• IUPAC Name: (2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• SMILES: COc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@]4(CN(Cc5cccc6ccccc56)C(=O)O4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1
• InChI: InChI=1S/C42H45NO5/c1-28-8-7-22-41(2)38(21-23-42(41)27-43(40(46)48-42)26-32-11-6-10-30-9-4-5-12-35(30)32)36-20-14-29(24-33(44)17-13-28)25-37(36)39(45)31-15-18-34(47-3)19-16-31/h4-6,8-12,14-16,18-20,25,33,38,44H,7,13,17,21-24,26-27H2,1-3H3/t33-,38-,41-,42+/m0/s1
• InChIKey: ZUXQBPMQNOIWLF-FKZIFPOISA-N
• XLogP: 8.78
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.82
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The IUPAC name of (2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 6728923) is (2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

What is the SMILES notation for (2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The canonical SMILES for (2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is COc1ccc(C(=O)c2cc3ccc2[C@@H]2CC[C@@]4(CN(Cc5cccc6ccccc56)C(=O)O4)[C@@]2(C)CCC=C(C)CC[C@H](O)C3)cc1.

What is the InChIKey of (2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The InChIKey is ZUXQBPMQNOIWLF-FKZIFPOISA-N. The full InChI is InChI=1S/C42H45NO5/c1-28-8-7-22-41(2)38(21-23-42(41)27-43(40(46)48-42)26-32-11-6-10-30-9-4-5-12-35(30)32)36-20-14-29(24-33(44)17-13-28)25-37(36)39(45)31-15-18-34(47-3)19-16-31/h4-6,8-12,14-16,18-20,25,33,38,44H,7,13,17,21-24,26-27H2,1-3H3/t33-,38-,41-,42+/m0/s1.

What are the key properties of (2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

(2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one has a molecular weight of 643.82 g/mol, XLogP of 8.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,5S,6'S,13'S)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is sourced from PubChem (CID 6728923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).