(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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

C37H41F2NO6 — CID 139443191

About (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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

(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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 (PubChem CID 139443191) has the molecular formula C37H41F2NO6 and a molecular weight of 633.73 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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.

Molecular Properties

• Compound Name: (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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
• PubChem CID: 139443191
• Molecular Formula: C37H41F2NO6
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.29
• IUPAC Name: (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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
• SMILES: CCNc1cccc(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)c1
• InChI: InChI=1S/C37H41F2NO6/c1-4-40-24-7-5-6-22(15-24)14-21-8-10-23(11-9-21)33-45-32-18-26-27-17-29(38)28-16-25(42)12-13-34(28,2)36(27,39)30(43)19-35(26,3)37(32,46-33)31(44)20-41/h5-13,15-16,26-27,29-30,32-33,40-41,43H,4,14,17-20H2,1-3H3/t26-,27-,29-,30-,32+,33-,34-,35-,36-,37+/m0/s1
• InChIKey: YNCIEMFGLXWIBN-VTSVUHKOSA-N
• XLogP: 5.35
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.73
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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?

The IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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 (CID 139443191) is (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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.

What is the SMILES notation for (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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?

The canonical SMILES for (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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 is CCNc1cccc(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)c1.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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?

The InChIKey is YNCIEMFGLXWIBN-VTSVUHKOSA-N. The full InChI is InChI=1S/C37H41F2NO6/c1-4-40-24-7-5-6-22(15-24)14-21-8-10-23(11-9-21)33-45-32-18-26-27-17-29(38)28-16-25(42)12-13-34(28,2)36(27,39)30(43)19-35(26,3)37(32,46-33)31(44)20-41/h5-13,15-16,26-27,29-30,32-33,40-41,43H,4,14,17-20H2,1-3H3/t26-,27-,29-,30-,32+,33-,34-,35-,36-,37+/m0/s1.

What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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?

(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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 has a molecular weight of 633.73 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[[3-(ethylamino)phenyl]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 is sourced from PubChem (CID 139443191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).