(2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H47F2N3O6 — CID 126591848

About (2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126591848) has the molecular formula C39H47F2N3O6 and a molecular weight of 691.82 g/mol. Its IUPAC name is (2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126591848
• Molecular Formula: C39H47F2N3O6
• Molecular Weight: 691.82 g/mol
• Exact Mass: 691.34
• IUPAC Name: (2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3c(C)c(nc3c1C)-c1cccc(c1)-c1cc(F)c(F)cc1O[C@@H](C)COCCOC1(C)CCN2CC1
• InChI: InChI=1S/C39H47F2N3O6/c1-22-21-47-16-17-48-39(8)12-14-43(15-13-39)36-32(34(37(45)46)50-38(5,6)7)23(2)24(3)35-42-33(25(4)44(35)36)27-11-9-10-26(18-27)28-19-29(40)30(41)20-31(28)49-22/h9-11,18-20,22,34H,12-17,21H2,1-8H3,(H,45,46)/t22-,34-/m0/s1
• InChIKey: CZTBSMFWRHDNPA-RIPCNWKXSA-N
• XLogP: 7.99
• TPSA: 94.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.82
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126591848) is (2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3c(C)c(nc3c1C)-c1cccc(c1)-c1cc(F)c(F)cc1O[C@@H](C)COCCOC1(C)CCN2CC1.

What is the InChIKey of (2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is CZTBSMFWRHDNPA-RIPCNWKXSA-N. The full InChI is InChI=1S/C39H47F2N3O6/c1-22-21-47-16-17-48-39(8)12-14-43(15-13-39)36-32(34(37(45)46)50-38(5,6)7)23(2)24(3)35-42-33(25(4)44(35)36)27-11-9-10-26(18-27)28-19-29(40)30(41)20-31(28)49-22/h9-11,18-20,22,34H,12-17,21H2,1-8H3,(H,45,46)/t22-,34-/m0/s1.

What are the key properties of (2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 691.82 g/mol, XLogP of 7.99, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(22S)-17,18-difluoro-4,5,8,22,28-pentamethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126591848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).