N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide

C35H38F2N2O7 — CID 166804929

About N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide

N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 166804929) has the molecular formula C35H38F2N2O7 and a molecular weight of 636.69 g/mol. Its IUPAC name is N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 166804929
• Molecular Formula: C35H38F2N2O7
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.26
• IUPAC Name: N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](C5=CC=C(C(=O)Nc6cccc(N)c6)CC5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C35H38F2N2O7/c1-32-11-10-22(41)13-25(32)26(36)14-24-23-15-29-35(28(43)17-40,33(23,2)16-27(42)34(24,32)37)46-31(45-29)19-8-6-18(7-9-19)30(44)39-21-5-3-4-20(38)12-21/h3-6,8,10-13,23-24,26-27,29,31,40,42H,7,9,14-17,38H2,1-2H3,(H,39,44)/t23-,24-,26-,27-,29+,31+,32-,33-,34-,35+/m0/s1
• InChIKey: NOTRPEVEIABKRN-GTPRNISVSA-N
• XLogP: 3.82
• TPSA: 148.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide (CID 166804929) is N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](C5=CC=C(C(=O)Nc6cccc(N)c6)CC5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide?

The InChIKey is NOTRPEVEIABKRN-GTPRNISVSA-N. The full InChI is InChI=1S/C35H38F2N2O7/c1-32-11-10-22(41)13-25(32)26(36)14-24-23-15-29-35(28(43)17-40,33(23,2)16-27(42)34(24,32)37)46-31(45-29)19-8-6-18(7-9-19)30(44)39-21-5-3-4-20(38)12-21/h3-6,8,10-13,23-24,26-27,29,31,40,42H,7,9,14-17,38H2,1-2H3,(H,39,44)/t23-,24-,26-,27-,29+,31+,32-,33-,34-,35+/m0/s1.

What are the key properties of N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide?

N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 636.69 g/mol, XLogP of 3.82, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminophenyl)-4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 166804929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).