N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide

C47H51NO5S — CID 3416460

About N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide

N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide (PubChem CID 3416460) has the molecular formula C47H51NO5S and a molecular weight of 741.99 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide
• PubChem CID: 3416460
• Molecular Formula: C47H51NO5S
• Molecular Weight: 741.99 g/mol
• Exact Mass: 741.35
• IUPAC Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)CC(O)CC1
• InChI: InChI=1S/C47H51NO5S/c1-33-11-10-27-46(2)44(26-28-47(46,51)32-48(54(3,52)53)31-39-16-9-15-37-14-7-8-17-41(37)39)42-25-19-34(29-40(49)24-18-33)30-43(42)45(50)38-22-20-36(21-23-38)35-12-5-4-6-13-35/h4-9,11-17,19-23,25,30,40,44,49,51H,10,18,24,26-29,31-32H2,1-3H3
• InChIKey: YUKWJHHIKDHBFO-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.99
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
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 N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide?

The IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide (CID 3416460) is N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide.

What is the SMILES notation for N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide?

The canonical SMILES for N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)CC(O)CC1.

What is the InChIKey of N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide?

The InChIKey is YUKWJHHIKDHBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51NO5S/c1-33-11-10-27-46(2)44(26-28-47(46,51)32-48(54(3,52)53)31-39-16-9-15-37-14-7-8-17-41(37)39)42-25-19-34(29-40(49)24-18-33)30-43(42)45(50)38-22-20-36(21-23-38)35-12-5-4-6-13-35/h4-9,11-17,19-23,25,30,40,44,49,51H,10,18,24,26-29,31-32H2,1-3H3.

What are the key properties of N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide?

N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide has a molecular weight of 741.99 g/mol, XLogP of 9.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide is sourced from PubChem (CID 3416460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).