(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

C120H128N42O17P2S4 — CID 157078825

About (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (PubChem CID 157078825) has the molecular formula C120H128N42O17P2S4 and a molecular weight of 2620.84 g/mol. Its IUPAC name is (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.

Molecular Properties

• Compound Name: (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
• PubChem CID: 157078825
• Molecular Formula: C120H128N42O17P2S4
• Molecular Weight: 2620.84 g/mol
• Exact Mass: 2618.88
• IUPAC Name: (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
• SMILES: CN=S1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2N1.COP1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2O1.COP1(=O)OCc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(N(C)C)=N2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)N=S(C)(=O)C2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)NS(=O)(=O)C2
• InChI: InChI=1S/C21H24N8O2S.C20H22N8O2S.C20H21N7O2S.2C20H21N6O4P.C19H19N7O3S/c1-12-6-7-15-14(8-12)13(2)31-21-20(23)24-10-16(25-21)19-17(26-29(5)18(19)9-22)11-32(30,27-15)28(3)4;1-11-5-6-14-13(7-11)12(2)30-20-19(22)24-9-15(25-20)18-16(10-31(29,23-3)27-14)26-28(4)17(18)8-21;1-11-5-6-13-10-30(4,28)26-19-17(16(8-21)27(3)25-19)15-9-23-18(22)20(24-15)29-12(2)14(13)7-11;1-11-5-6-17-13(7-11)12(2)29-20-19(22)23-9-14(24-20)18-15(10-31(27,28-4)30-17)25-26(3)16(18)8-21;1-11-5-6-17-13(7-11)12(2)30-20-19(22)23-9-14(24-20)18-15(10-29-31(17,27)28-4)25-26(3)16(18)8-21;1-10-4-5-12-9-30(27,28)25-18-16(15(7-20)26(3)24-18)14-8-22-17(21)19(23-14)29-11(2)13(12)6-10/h6-8,10,13H,11H2,1-5H3,(H2,23,24);5-7,9,12H,10H2,1-4H3,(H2,22,24)(H,23,27,29);5-7,9,12H,10H2,1-4H3,(H2,22,23);2*5-7,9,12H,10H2,1-4H3,(H2,22,23);4-6,8,11H,9H2,1-3H3,(H2,21,22)(H,24,25)/t13-,32?;12-,31?;12-,30?;2*12-,31?;11-/m111111/s1
• InChIKey: ADHDIZDEBWZYEK-WFVQVKOVSA-N
• XLogP: 16.93
• TPSA: 836.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 56
• Rotatable Bonds: 3
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2620.84
LogP ≤ 5	16.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?

The IUPAC name of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (CID 157078825) is (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.

What is the SMILES notation for (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?

The canonical SMILES for (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is CN=S1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2N1.COP1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2O1.COP1(=O)OCc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc21.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CS(=O)(N(C)C)=N2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)N=S(C)(=O)C2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)NS(=O)(=O)C2.

What is the InChIKey of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?

The InChIKey is ADHDIZDEBWZYEK-WFVQVKOVSA-N. The full InChI is InChI=1S/C21H24N8O2S.C20H22N8O2S.C20H21N7O2S.2C20H21N6O4P.C19H19N7O3S/c1-12-6-7-15-14(8-12)13(2)31-21-20(23)24-10-16(25-21)19-17(26-29(5)18(19)9-22)11-32(30,27-15)28(3)4;1-11-5-6-14-13(7-11)12(2)30-20-19(22)24-9-15(25-20)18-16(10-31(29,23-3)27-14)26-28(4)17(18)8-21;1-11-5-6-13-10-30(4,28)26-19-17(16(8-21)27(3)25-19)15-9-23-18(22)20(24-15)29-12(2)14(13)7-11;1-11-5-6-17-13(7-11)12(2)29-20-19(22)23-9-14(24-20)18-15(10-31(27,28-4)30-17)25-26(3)16(18)8-21;1-11-5-6-17-13(7-11)12(2)30-20-19(22)23-9-14(24-20)18-15(10-29-31(17,27)28-4)25-26(3)16(18)8-21;1-10-4-5-12-9-30(27,28)25-18-16(15(7-20)26(3)24-18)14-8-22-17(21)19(23-14)29-11(2)13(12)6-10/h6-8,10,13H,11H2,1-5H3,(H2,23,24);5-7,9,12H,10H2,1-4H3,(H2,22,24)(H,23,27,29);5-7,9,12H,10H2,1-4H3,(H2,22,23);2*5-7,9,12H,10H2,1-4H3,(H2,22,23);4-6,8,11H,9H2,1-3H3,(H2,21,22)(H,24,25)/t13-,32?;12-,31?;12-,30?;2*12-,31?;11-/m111111/s1.

What are the key properties of (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?

(16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile has a molecular weight of 2620.84 g/mol, XLogP of 16.93, 3 rotatable bonds, 8 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-19-amino-8-(dimethylamino)-4,13,16-trimethyl-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,8,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-8-methoxy-4,13,16-trimethyl-8-oxo-9,17-dioxa-4,5,20,22-tetraza-8λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-9-methoxy-4,13,16-trimethyl-9-oxo-8,17-dioxa-4,5,20,22-tetraza-9λ5-phosphatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,7,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is sourced from PubChem (CID 157078825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).