(4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C37H43FN2O6 — CID 170609672

About (4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 170609672) has the molecular formula C37H43FN2O6 and a molecular weight of 630.76 g/mol. Its IUPAC name is (4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 170609672
• Molecular Formula: C37H43FN2O6
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.31
• IUPAC Name: (4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CCC(=O)[C@@]12OC(c3c(C)ccc(OCc4cccc(N)c4)c3F)O[C@@H]1CC1C3(N)CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
• InChI: InChI=1S/C37H43FN2O6/c1-5-28(43)37-29(45-33(46-37)30-20(2)9-10-26(31(30)38)44-19-21-7-6-8-23(39)15-21)17-27-35(37,4)18-25(42)32-34(3)13-12-24(41)16-22(34)11-14-36(27,32)40/h6-10,12-13,15-16,25,27,29,32-33,42H,5,11,14,17-19,39-40H2,1-4H3/t25?,27?,29-,32?,33?,34?,35?,36?,37-/m1/s1
• InChIKey: OJYXHWNSIONVIY-DBPKLUNYSA-N
• XLogP: 5.40
• TPSA: 134.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
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 (4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 170609672) is (4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCC(=O)[C@@]12OC(c3c(C)ccc(OCc4cccc(N)c4)c3F)O[C@@H]1CC1C3(N)CCC4=CC(=O)C=CC4(C)C3C(O)CC12C.

What is the InChIKey of (4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is OJYXHWNSIONVIY-DBPKLUNYSA-N. The full InChI is InChI=1S/C37H43FN2O6/c1-5-28(43)37-29(45-33(46-37)30-20(2)9-10-26(31(30)38)44-19-21-7-6-8-23(39)15-21)17-27-35(37,4)18-25(42)32-34(3)13-12-24(41)16-22(34)11-14-36(27,32)40/h6-10,12-13,15-16,25,27,29,32-33,42H,5,11,14,17-19,39-40H2,1-4H3/t25?,27?,29-,32?,33?,34?,35?,36?,37-/m1/s1.

What are the key properties of (4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 630.76 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8S)-1-amino-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 170609672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).