(16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile

C80H83BN26O10S2 — CID 160727482

About (16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile

(16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile (PubChem CID 160727482) has the molecular formula C80H83BN26O10S2 and a molecular weight of 1643.66 g/mol. Its IUPAC name is (16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile.

Molecular Properties

• Compound Name: (16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
• PubChem CID: 160727482
• Molecular Formula: C80H83BN26O10S2
• Molecular Weight: 1643.66 g/mol
• Exact Mass: 1642.63
• IUPAC Name: (16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile
• SMILES: Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)B(O)CC2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN(C)S2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OCCO2.[H]N=S1(=O)CCc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc21
• InChI: InChI=1S/C20H21BN6O2.C20H21N7O3S.C20H21N7O2S.C20H20N6O3/c1-11-4-5-13-6-7-21(28)18-17(16(9-22)27(3)26-18)15-10-24-19(23)20(25-15)29-12(2)14(13)8-11;1-11-5-6-17-13(7-11)12(2)30-20-19(22)23-9-14(24-20)18-15(10-26(3)31(17,28)29)25-27(4)16(18)8-21;1-11-4-5-17-13(8-11)12(2)29-20-19(22)24-10-15(25-20)18-14(6-7-30(17,23)28)26-27(3)16(18)9-21;1-11-4-5-16-13(8-11)12(2)29-20-18(22)23-10-14(24-20)17-15(9-21)26(3)25-19(17)28-7-6-27-16/h4-5,8,10,12,28H,6-7H2,1-3H3,(H2,23,24);5-7,9,12H,10H2,1-4H3,(H2,22,23);4-5,8,10,12,23H,6-7H2,1-3H3,(H2,22,24);4-5,8,10,12H,6-7H2,1-3H3,(H2,22,23)/t2*12-;12-,30?;12-/m1111/s1
• InChIKey: RTXBJAZWGRTZRF-XGCPQJOKSA-N
• XLogP: 8.73
• TPSA: 527.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1643.66
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile?

The IUPAC name of (16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile (CID 160727482) is (16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile.

What is the SMILES notation for (16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile?

The canonical SMILES for (16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)B(O)CC2.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN(C)S2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OCCO2.[H]N=S1(=O)CCc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc21.

What is the InChIKey of (16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile?

The InChIKey is RTXBJAZWGRTZRF-XGCPQJOKSA-N. The full InChI is InChI=1S/C20H21BN6O2.C20H21N7O3S.C20H21N7O2S.C20H20N6O3/c1-11-4-5-13-6-7-21(28)18-17(16(9-22)27(3)26-18)15-10-24-19(23)20(25-15)29-12(2)14(13)8-11;1-11-5-6-17-13(7-11)12(2)30-20-19(22)23-9-14(24-20)18-15(10-26(3)31(17,28)29)25-27(4)16(18)8-21;1-11-4-5-17-13(8-11)12(2)29-20-19(22)24-10-15(25-20)18-14(6-7-30(17,23)28)26-27(3)16(18)9-21;1-11-4-5-16-13(8-11)12(2)29-20-18(22)23-10-14(24-20)17-15(9-21)26(3)25-19(17)28-7-6-27-16/h4-5,8,10,12,28H,6-7H2,1-3H3,(H2,23,24);5-7,9,12H,10H2,1-4H3,(H2,22,23);4-5,8,10,12,23H,6-7H2,1-3H3,(H2,22,24);4-5,8,10,12H,6-7H2,1-3H3,(H2,22,23)/t2*12-;12-,30?;12-/m1111/s1.

What are the key properties of (16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile?

(16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile has a molecular weight of 1643.66 g/mol, XLogP of 8.73, 0 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-19-amino-7-hydroxy-4,13,16-trimethyl-17-oxa-4,5,20,22-tetraza-7-boratetracyclo[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-imino-4,13,16-trimethyl-9-oxo-17-oxa-9λ6-thia-4,5,20,22-tetrazatetracyclo[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-9,9-dioxo-17-oxa-9λ6-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-7,10,18-trioxa-4,5,21,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(22),2,5,11(16),12,14,19(23),20-octaene-3-carbonitrile is sourced from PubChem (CID 160727482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).