(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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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

C121H128BN40O14PS3 — CID 159688848

IUPAC(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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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
SMILESCc1ccc2c(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)CP(C)(=O)C2.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.[H]N=S1(=O)c2ccc(C)cc2[C@@H](C)Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN1C
InChIInChI=1S/C21H23N6O2P.C20H21BN6O2.C20H22N8O2S.C20H21N7O3S.C20H21N7O2S.C20H20N6O3/c1-12-5-6-14-10-30(4,28)11-17-19(18(8-22)27(3)26-17)16-9-24-20(23)21(25-16)29-13(2)15(14)7-12;1-11-4-5-13-6-7-21(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)24-9-14(25-20)18-15(10-27(3)31(17,23)29)26-28(4)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(10-26(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/h5-7,9,13H,10-11H2,1-4H3,(H2,23,24);4-5,8,10,12,28H,6-7H2,1-3H3,(H2,23,24);5-7,9,12,23H,10H2,1-4H3,(H2,22,24);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)/t13-,30?;12-;12-,31?;12-;12-,30?;12-/m111111/s1
InChIKeyMWDPUWYHOIPSTQ-WCSBINOUSA-N
MW2504.61 g/mol
LogP15.06
Rot. Bonds

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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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 159688848) has the molecular formula C121H128BN40O14PS3 and a molecular weight of 2504.61 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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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 CID159688848
Molecular FormulaC121H128BN40O14PS3
Molecular Weight2504.61 g/mol
Exact Mass2502.95
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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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
SMILESCc1ccc2c(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)CP(C)(=O)C2.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.[H]N=S1(=O)c2ccc(C)cc2[C@@H](C)Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN1C
InChIInChI=1S/C21H23N6O2P.C20H21BN6O2.C20H22N8O2S.C20H21N7O3S.C20H21N7O2S.C20H20N6O3/c1-12-5-6-14-10-30(4,28)11-17-19(18(8-22)27(3)26-17)16-9-24-20(23)21(25-16)29-13(2)15(14)7-12;1-11-4-5-13-6-7-21(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)24-9-14(25-20)18-15(10-27(3)31(17,23)29)26-28(4)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(10-26(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/h5-7,9,13H,10-11H2,1-4H3,(H2,23,24);4-5,8,10,12,28H,6-7H2,1-3H3,(H2,23,24);5-7,9,12,23H,10H2,1-4H3,(H2,22,24);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)/t13-,30?;12-;12-,31?;12-;12-,30?;12-/m111111/s1
InChIKeyMWDPUWYHOIPSTQ-WCSBINOUSA-N
XLogP15.06
TPSA794.06 Ų
H-Bond Donors9
H-Bond Acceptors52
Rotatable Bonds
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002504.61
LogP ≤ 515.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze (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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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 with MolForge

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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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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 159688848) 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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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)CP(C)(=O)C2.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.[H]N=S1(=O)c2ccc(C)cc2[C@@H](C)Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN1C.
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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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 MWDPUWYHOIPSTQ-WCSBINOUSA-N. The full InChI is InChI=1S/C21H23N6O2P.C20H21BN6O2.C20H22N8O2S.C20H21N7O3S.C20H21N7O2S.C20H20N6O3/c1-12-5-6-14-10-30(4,28)11-17-19(18(8-22)27(3)26-17)16-9-24-20(23)21(25-16)29-13(2)15(14)7-12;1-11-4-5-13-6-7-21(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)24-9-14(25-20)18-15(10-27(3)31(17,23)29)26-28(4)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(10-26(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/h5-7,9,13H,10-11H2,1-4H3,(H2,23,24);4-5,8,10,12,28H,6-7H2,1-3H3,(H2,23,24);5-7,9,12,23H,10H2,1-4H3,(H2,22,24);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)/t13-,30?;12-;12-,31?;12-;12-,30?;12-/m111111/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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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 2504.61 g/mol, XLogP of 15.06, 0 rotatable bonds, 9 hydrogen bond donors, and 52 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-4,8,13,16-tetramethyl-9-oxo-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;(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;(16R)-19-amino-4,8,13,16-tetramethyl-8-oxo-17-oxa-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;(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 159688848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).