(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane

C40H49F2NO6 — CID 167633374

About (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane (PubChem CID 167633374) has the molecular formula C40H49F2NO6 and a molecular weight of 677.83 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane
• PubChem CID: 167633374
• Molecular Formula: C40H49F2NO6
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.35
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane
• SMILES: C.CC(C)N(C)c1ccc(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)cc1
• InChI: InChI=1S/C39H45F2NO6.CH4/c1-22(2)42(5)26-12-8-24(9-13-26)16-23-6-10-25(11-7-23)35-47-34-19-28-29-18-31(40)30-17-27(44)14-15-36(30,3)38(29,41)32(45)20-37(28,4)39(34,48-35)33(46)21-43;/h6-15,17,22,28-29,31-32,34-35,43,45H,16,18-21H2,1-5H3;1H4/t28-,29-,31-,32-,34+,35+,36-,37-,38-,39+;/m0./s1
• InChIKey: OCXMDXHAKNAMKV-ORTZYHAGSA-N
• XLogP: 6.40
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane (CID 167633374) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane is C.CC(C)N(C)c1ccc(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)cc1.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane?

The InChIKey is OCXMDXHAKNAMKV-ORTZYHAGSA-N. The full InChI is InChI=1S/C39H45F2NO6.CH4/c1-22(2)42(5)26-12-8-24(9-13-26)16-23-6-10-25(11-7-23)35-47-34-19-28-29-18-31(40)30-17-27(44)14-15-36(30,3)38(29,41)32(45)20-37(28,4)39(34,48-35)33(46)21-43;/h6-15,17,22,28-29,31-32,34-35,43,45H,16,18-21H2,1-5H3;1H4/t28-,29-,31-,32-,34+,35+,36-,37-,38-,39+;/m0./s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane has a molecular weight of 677.83 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[4-[methyl(propan-2-yl)amino]phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;methane is sourced from PubChem (CID 167633374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).