(19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol

C45H14F20N4O3 — CID 71600330

About (19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol

(19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol (PubChem CID 71600330) has the molecular formula C45H14F20N4O3 and a molecular weight of 1038.59 g/mol. Its IUPAC name is (19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol.

Molecular Properties

• Compound Name: (19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol
• PubChem CID: 71600330
• Molecular Formula: C45H14F20N4O3
• Molecular Weight: 1038.59 g/mol
• Exact Mass: 1038.07
• IUPAC Name: (19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol
• SMILES: CO[C@@H]1O[C@@H](O)c2nc1c(-c1c(F)c(F)c(F)c(F)c1F)c1ccc([nH]1)c(-c1c(F)c(F)c(F)c(F)c1F)c1nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c2-c2c(F)c(F)c(F)c(F)c2F)C=C1
• InChI: InChI=1S/C45H14F20N4O3/c1-71-45-43-17(21-28(52)36(60)41(65)37(61)29(21)53)13-7-5-11(68-13)15(19-24(48)32(56)39(63)33(57)25(19)49)9-3-2-8(66-9)14(18-22(46)30(54)38(62)31(55)23(18)47)10-4-6-12(67-10)16(42(69-43)44(70)72-45)20-26(50)34(58)40(64)35(59)27(20)51/h2-7,44-45,67-68,70H,1H3/b14-8+,14-10+,15-9+,15-11-,16-12-,17-13+,42-16+,43-17+/t44-,45-/m1/s1
• InChIKey: PTQOEFJRNHUHHH-OBJWIGODSA-N
• XLogP: 13.29
• TPSA: 96.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.59
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol?

The IUPAC name of (19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol (CID 71600330) is (19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol.

What is the SMILES notation for (19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol?

The canonical SMILES for (19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol is CO[C@@H]1O[C@@H](O)c2nc1c(-c1c(F)c(F)c(F)c(F)c1F)c1ccc([nH]1)c(-c1c(F)c(F)c(F)c(F)c1F)c1nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c2-c2c(F)c(F)c(F)c(F)c2F)C=C1.

What is the InChIKey of (19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol?

The InChIKey is PTQOEFJRNHUHHH-OBJWIGODSA-N. The full InChI is InChI=1S/C45H14F20N4O3/c1-71-45-43-17(21-28(52)36(60)41(65)37(61)29(21)53)13-7-5-11(68-13)15(19-24(48)32(56)39(63)33(57)25(19)49)9-3-2-8(66-9)14(18-22(46)30(54)38(62)31(55)23(18)47)10-4-6-12(67-10)16(42(69-43)44(70)72-45)20-26(50)34(58)40(64)35(59)27(20)51/h2-7,44-45,67-68,70H,1H3/b14-8+,14-10+,15-9+,15-11-,16-12-,17-13+,42-16+,43-17+/t44-,45-/m1/s1.

What are the key properties of (19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol?

(19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol has a molecular weight of 1038.59 g/mol, XLogP of 13.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol is sourced from PubChem (CID 71600330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).