(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane

C37H43F2NO7 — CID 158598503

About (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane (PubChem CID 158598503) has the molecular formula C37H43F2NO7 and a molecular weight of 651.75 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane.

Molecular Properties

• Compound Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane
• PubChem CID: 158598503
• Molecular Formula: C37H43F2NO7
• Molecular Weight: 651.75 g/mol
• Exact Mass: 651.30
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane
• SMILES: C.COc1cc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)ccc1N
• InChI: InChI=1S/C36H39F2NO7.CH4/c1-33-11-10-22(41)14-25(33)26(37)15-24-23-16-31-36(30(43)18-40,34(23,2)17-29(42)35(24,33)38)46-32(45-31)21-7-4-19(5-8-21)12-20-6-9-27(39)28(13-20)44-3;/h4-11,13-14,23-24,26,29,31-32,40,42H,12,15-18,39H2,1-3H3;1H4/t23-,24-,26-,29-,31+,32+,33-,34-,35-,36+;/m0./s1
• InChIKey: HVIFRNQVMMCTDI-PKZUUAGLSA-N
• XLogP: 5.15
• TPSA: 128.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.75
LogP ≤ 5	5.15
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,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane?

The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane (CID 158598503) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane.

What is the SMILES notation for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane?

The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane is C.COc1cc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)ccc1N.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane?

The InChIKey is HVIFRNQVMMCTDI-PKZUUAGLSA-N. The full InChI is InChI=1S/C36H39F2NO7.CH4/c1-33-11-10-22(41)14-25(33)26(37)15-24-23-16-31-36(30(43)18-40,34(23,2)17-29(42)35(24,33)38)46-32(45-31)21-7-4-19(5-8-21)12-20-6-9-27(39)28(13-20)44-3;/h4-11,13-14,23-24,26,29,31-32,40,42H,12,15-18,39H2,1-3H3;1H4/t23-,24-,26-,29-,31+,32+,33-,34-,35-,36+;/m0./s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane?

(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane has a molecular weight of 651.75 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[(4-amino-3-methoxyphenyl)methyl]phenyl]-12,19-difluoro-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;methane is sourced from PubChem (CID 158598503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).