N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide

C50H53F2NO6 — CID 6728400

About N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide

N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide (PubChem CID 6728400) has the molecular formula C50H53F2NO6 and a molecular weight of 801.97 g/mol. Its IUPAC name is N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
• PubChem CID: 6728400
• Molecular Formula: C50H53F2NO6
• Molecular Weight: 801.97 g/mol
• Exact Mass: 801.38
• IUPAC Name: N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
• SMILES: COc1ccc(CC(=O)N(Cc2cccc3ccccc23)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1OC
• InChI: InChI=1S/C50H53F2NO6/c1-32-9-8-23-49(2)42(40-19-15-33(25-38(54)18-14-32)26-41(40)48(56)36-17-20-43(51)44(52)29-36)22-24-50(49,57)31-53(30-37-12-7-11-35-10-5-6-13-39(35)37)47(55)28-34-16-21-45(58-3)46(27-34)59-4/h5-7,9-13,15-17,19-21,26-27,29,38,42,54,57H,8,14,18,22-25,28,30-31H2,1-4H3/t38-,42-,49-,50+/m0/s1
• InChIKey: WRQTWLXCIDLNNT-WQTLPQFRSA-N
• XLogP: 9.68
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.97
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?

The IUPAC name of N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide (CID 6728400) is N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide.

What is the SMILES notation for N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?

The canonical SMILES for N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide is COc1ccc(CC(=O)N(Cc2cccc3ccccc23)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1OC.

What is the InChIKey of N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?

The InChIKey is WRQTWLXCIDLNNT-WQTLPQFRSA-N. The full InChI is InChI=1S/C50H53F2NO6/c1-32-9-8-23-49(2)42(40-19-15-33(25-38(54)18-14-32)26-41(40)48(56)36-17-20-43(51)44(52)29-36)22-24-50(49,57)31-53(30-37-12-7-11-35-10-5-6-13-39(35)37)47(55)28-34-16-21-45(58-3)46(27-34)59-4/h5-7,9-13,15-17,19-21,26-27,29,38,42,54,57H,8,14,18,22-25,28,30-31H2,1-4H3/t38-,42-,49-,50+/m0/s1.

What are the key properties of N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?

N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide has a molecular weight of 801.97 g/mol, XLogP of 9.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide is sourced from PubChem (CID 6728400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).