(1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C35H38FNO7 — CID 134491941

About (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 134491941) has the molecular formula C35H38FNO7 and a molecular weight of 603.69 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 134491941
• Molecular Formula: C35H38FNO7
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.26
• IUPAC Name: (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@H](c5ccc(COc6cccc(N)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C35H38FNO7/c1-32-13-12-24(39)14-22(32)10-11-26-27-16-30-35(29(41)18-38,33(27,2)17-28(40)34(26,32)36)44-31(43-30)21-8-6-20(7-9-21)19-42-25-5-3-4-23(37)15-25/h3-9,12-15,26-28,30-31,38,40H,10-11,16-19,37H2,1-2H3/t26-,27-,28-,30+,31-,32-,33-,34-,35+/m0/s1
• InChIKey: NPGCWDVBNPGBJJ-IKKPGBCESA-N
• XLogP: 4.54
• TPSA: 128.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	4.54
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 (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 134491941) is (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@H](c5ccc(COc6cccc(N)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is NPGCWDVBNPGBJJ-IKKPGBCESA-N. The full InChI is InChI=1S/C35H38FNO7/c1-32-13-12-24(39)14-22(32)10-11-26-27-16-30-35(29(41)18-38,33(27,2)17-28(40)34(26,32)36)44-31(43-30)21-8-6-20(7-9-21)19-42-25-5-3-4-23(37)15-25/h3-9,12-15,26-28,30-31,38,40H,10-11,16-19,37H2,1-2H3/t26-,27-,28-,30+,31-,32-,33-,34-,35+/m0/s1.

What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 603.69 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 134491941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).