(19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol

C49H19F20N5O — CID 135508583

About (19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol

(19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol (PubChem CID 135508583) has the molecular formula C49H19F20N5O and a molecular weight of 1073.68 g/mol. Its IUPAC name is (19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol.

Molecular Properties

• Compound Name: (19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol
• PubChem CID: 135508583
• Molecular Formula: C49H19F20N5O
• Molecular Weight: 1073.68 g/mol
• Exact Mass: 1073.13
• IUPAC Name: (19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol
• SMILES: O[C@@H]1C[C@H]2[C@@H]3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc([nH]6)c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc([nH]6)c4-c4c(F)c(F)c(F)c(F)c4F)C=C5)[C@@H]3CN2C1
• InChI: InChI=1S/C49H19F20N5O/c50-28-24(29(51)37(59)44(66)36(28)58)20-12-1-2-13(70-12)21(25-30(52)38(60)45(67)39(61)31(25)53)15-4-6-17(72-15)23(27-34(56)42(64)47(69)43(65)35(27)57)49-19-11(9-74-8-10(75)7-18(19)74)48(73-49)22(16-5-3-14(20)71-16)26-32(54)40(62)46(68)41(63)33(26)55/h1-6,10-11,18-19,70,72,75H,7-9H2/b20-12+,20-14+,21-13+,21-15-,22-16-,23-17+,48-22+,49-23+/t10-,11-,18+,19-/m1/s1
• InChIKey: NYRHOWOHNCHJQX-RASCROKESA-N
• XLogP: 13.25
• TPSA: 80.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.68
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol?

The IUPAC name of (19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol (CID 135508583) is (19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol.

What is the SMILES notation for (19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol?

The canonical SMILES for (19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol is O[C@@H]1C[C@H]2[C@@H]3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc([nH]6)c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc([nH]6)c4-c4c(F)c(F)c(F)c(F)c4F)C=C5)[C@@H]3CN2C1.

What is the InChIKey of (19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol?

The InChIKey is NYRHOWOHNCHJQX-RASCROKESA-N. The full InChI is InChI=1S/C49H19F20N5O/c50-28-24(29(51)37(59)44(66)36(28)58)20-12-1-2-13(70-12)21(25-30(52)38(60)45(67)39(61)31(25)53)15-4-6-17(72-15)23(27-34(56)42(64)47(69)43(65)35(27)57)49-19-11(9-74-8-10(75)7-18(19)74)48(73-49)22(16-5-3-14(20)71-16)26-32(54)40(62)46(68)41(63)33(26)55/h1-6,10-11,18-19,70,72,75H,7-9H2/b20-12+,20-14+,21-13+,21-15-,22-16-,23-17+,48-22+,49-23+/t10-,11-,18+,19-/m1/s1.

What are the key properties of (19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol?

(19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol has a molecular weight of 1073.68 g/mol, XLogP of 13.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,20S,22R,26S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,27,28,29,30-pentazaheptacyclo[16.8.1.13,6.18,11.113,16.019,26.020,24]triaconta-1(27),2,4,6(30),7,9,11,13,15,17-decaen-22-ol is sourced from PubChem (CID 135508583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).