(1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one

C38H43F2NO6 — CID 155245462

About (1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one

(1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one (PubChem CID 155245462) has the molecular formula C38H43F2NO6 and a molecular weight of 647.76 g/mol. Its IUPAC name is (1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one.

Molecular Properties

• Compound Name: (1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one
• PubChem CID: 155245462
• Molecular Formula: C38H43F2NO6
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.31
• IUPAC Name: (1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one
• SMILES: CNc1cccc([C@@H](C)c2ccc([C@@H]3OC[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/C38H43F2NO6/c1-21(24-6-5-7-26(14-24)41-4)22-8-10-23(11-9-22)34-46-20-25-15-28-29-17-31(39)30-16-27(43)12-13-35(30,2)37(29,40)32(44)18-36(28,3)38(25,47-34)33(45)19-42/h5-14,16,21,25,28-29,31-32,34,41-42,44H,15,17-20H2,1-4H3/t21-,25-,28-,29-,31-,32-,34+,35-,36-,37-,38-/m0/s1
• InChIKey: PPKHNFOFVMZKTR-IYDYHXOXSA-N
• XLogP: 5.77
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one?

The IUPAC name of (1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one (CID 155245462) is (1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one.

What is the SMILES notation for (1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one?

The canonical SMILES for (1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one is CNc1cccc([C@@H](C)c2ccc([C@@H]3OC[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,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one?

The InChIKey is PPKHNFOFVMZKTR-IYDYHXOXSA-N. The full InChI is InChI=1S/C38H43F2NO6/c1-21(24-6-5-7-26(14-24)41-4)22-8-10-23(11-9-22)34-46-20-25-15-28-29-17-31(39)30-16-27(43)12-13-35(30,2)37(29,40)32(44)18-36(28,3)38(25,47-34)33(45)19-42/h5-14,16,21,25,28-29,31-32,34,41-42,44H,15,17-20H2,1-4H3/t21-,25-,28-,29-,31-,32-,34+,35-,36-,37-,38-/m0/s1.

What are the key properties of (1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one?

(1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one has a molecular weight of 647.76 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,7R,9R,10S,12S,13R,14S,20S)-13,20-difluoro-12-hydroxy-9-(2-hydroxyacetyl)-10,14-dimethyl-7-[4-[(1S)-1-[3-(methylamino)phenyl]ethyl]phenyl]-6,8-dioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,18-dien-17-one is sourced from PubChem (CID 155245462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).