(1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione

C108H92F8N12O20S4 — CID 164952317

About (1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione

(1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione (PubChem CID 164952317) has the molecular formula C108H92F8N12O20S4 and a molecular weight of 2158.24 g/mol. Its IUPAC name is (1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione.

Molecular Properties

• Compound Name: (1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
• PubChem CID: 164952317
• Molecular Formula: C108H92F8N12O20S4
• Molecular Weight: 2158.24 g/mol
• Exact Mass: 2156.53
• IUPAC Name: (1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione
• SMILES: COC[C@@H]1/C=C\COc2cc(F)c(F)c3c2[C@@H](c2ccccc2SC3)N2CN1C(=O)c1c(O)c(=O)ccn12.COC[C@@H]1/C=C\COc2cc(F)c(F)c3c2[C@H](c2ccccc2SC3)N2CN1C(=O)c1c(O)c(=O)ccn12.COC[C@H]1/C=C\COc2cc(F)c(F)c3c2[C@@H](c2ccccc2SC3)N2CN1C(=O)c1c(O)c(=O)ccn12.COC[C@H]1/C=C\COc2cc(F)c(F)c3c2[C@H](c2ccccc2SC3)N2CN1C(=O)c1c(O)c(=O)ccn12
• InChI: InChI=1S/4C27H23F2N3O5S/c4*1-36-12-15-5-4-10-37-20-11-18(28)23(29)17-13-38-21-7-3-2-6-16(21)24(22(17)20)32-14-30(15)27(35)25-26(34)19(33)8-9-31(25)32/h4*2-9,11,15,24,34H,10,12-14H2,1H3/b4*5-4-/t2*15-,24+;2*15-,24-/m1010/s1
• InChIKey: ARYSJFBZGHVZIX-GCLJCNCRSA-N
• XLogP: 14.17
• TPSA: 336.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 8
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2158.24
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione?

The IUPAC name of (1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione (CID 164952317) is (1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione.

What is the SMILES notation for (1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione?

The canonical SMILES for (1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione is COC[C@@H]1/C=C\COc2cc(F)c(F)c3c2[C@@H](c2ccccc2SC3)N2CN1C(=O)c1c(O)c(=O)ccn12.COC[C@@H]1/C=C\COc2cc(F)c(F)c3c2[C@H](c2ccccc2SC3)N2CN1C(=O)c1c(O)c(=O)ccn12.COC[C@H]1/C=C\COc2cc(F)c(F)c3c2[C@@H](c2ccccc2SC3)N2CN1C(=O)c1c(O)c(=O)ccn12.COC[C@H]1/C=C\COc2cc(F)c(F)c3c2[C@H](c2ccccc2SC3)N2CN1C(=O)c1c(O)c(=O)ccn12.

What is the InChIKey of (1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione?

The InChIKey is ARYSJFBZGHVZIX-GCLJCNCRSA-N. The full InChI is InChI=1S/4C27H23F2N3O5S/c4*1-36-12-15-5-4-10-37-20-11-18(28)23(29)17-13-38-21-7-3-2-6-16(21)24(22(17)20)32-14-30(15)27(35)25-26(34)19(33)8-9-31(25)32/h4*2-9,11,15,24,34H,10,12-14H2,1H3/b4*5-4-/t2*15-,24+;2*15-,24-/m1010/s1.

What are the key properties of (1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione?

(1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione has a molecular weight of 2158.24 g/mol, XLogP of 14.17, 8 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1R,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11R,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione;(1S,11S,12E)-18,19-difluoro-7-hydroxy-11-(methoxymethyl)-15-oxa-22-thia-2,3,10-triazahexacyclo[14.12.1.12,10.03,8.020,29.023,28]triaconta-4,7,12,16,18,20(29),23,25,27-nonaene-6,9-dione is sourced from PubChem (CID 164952317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).