(2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C37H43NO7 — CID 6728898

About (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 6728898) has the molecular formula C37H43NO7 and a molecular weight of 613.75 g/mol. Its IUPAC name is (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• PubChem CID: 6728898
• Molecular Formula: C37H43NO7
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.30
• IUPAC Name: (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
• SMILES: COc1ccc(CN2C[C@@]3(CC[C@H]4c5ccc(cc5C(=O)c5ccco5)C[C@@H](O)CCC(C)=CCC[C@@]43C)OC2=O)c(OC)c1
• InChI: InChI=1S/C37H43NO7/c1-24-7-5-16-36(2)31(29-14-10-25(19-27(39)12-9-24)20-30(29)34(40)32-8-6-18-44-32)15-17-37(36)23-38(35(41)45-37)22-26-11-13-28(42-3)21-33(26)43-4/h6-8,10-11,13-14,18,20-21,27,31,39H,5,9,12,15-17,19,22-23H2,1-4H3/t27-,31-,36-,37+/m0/s1
• InChIKey: VIPKTEHSYJIVNF-IHSZVOJWSA-N
• XLogP: 7.23
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 6728898) is (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is COc1ccc(CN2C[C@@]3(CC[C@H]4c5ccc(cc5C(=O)c5ccco5)C[C@@H](O)CCC(C)=CCC[C@@]43C)OC2=O)c(OC)c1.

What is the InChIKey of (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?

The InChIKey is VIPKTEHSYJIVNF-IHSZVOJWSA-N. The full InChI is InChI=1S/C37H43NO7/c1-24-7-5-16-36(2)31(29-14-10-25(19-27(39)12-9-24)20-30(29)34(40)32-8-6-18-44-32)15-17-37(36)23-38(35(41)45-37)22-26-11-13-28(42-3)21-33(26)43-4/h6-8,10-11,13-14,18,20-21,27,31,39H,5,9,12,15-17,19,22-23H2,1-4H3/t27-,31-,36-,37+/m0/s1.

What are the key properties of (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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 613.75 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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 6728898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).