(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

C123H122N36O12S3 — CID 159530428

IUPAC(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)/C=C/C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)C/C=C\2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CCC2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CCS2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CCS2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CS(=O)(=O)C2
InChIInChI=1S/C21H22N6O.2C21H20N6O.3C20H20N6O3S/c3*1-12-7-8-14-5-4-6-16-20(18(11-22)27(3)26-16)17-10-19(21(23)25-24-17)28-13(2)15(14)9-12;1-11-4-5-13-9-30(27,28)10-16-19(17(8-21)26(3)25-16)15-7-18(20(22)24-23-15)29-12(2)14(13)6-11;2*1-11-4-5-18-13(8-11)12(2)29-17-9-15(23-24-20(17)22)19-14(6-7-30(18,27)28)25-26(3)16(19)10-21/h7-10,13H,4-6H2,1-3H3,(H2,23,25);4,6-10,13H,5H2,1-3H3,(H2,23,25);4-5,7-10,13H,6H2,1-3H3,(H2,23,25);4-7,12H,9-10H2,1-3H3,(H2,22,24);2*4-5,8-9,12H,6-7H2,1-3H3,(H2,22,24)/b;6-4+;5-4-;;;/t3*13-;3*12-/m111111/s1
InChIKeyMCXQAPCNDRTSPA-XAYJOKIESA-N
MW2392.77 g/mol
LogP16.39
Rot. Bonds

About (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-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-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (PubChem CID 159530428) has the molecular formula C123H122N36O12S3 and a molecular weight of 2392.77 g/mol. Its IUPAC name is (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
PubChem CID159530428
Molecular FormulaC123H122N36O12S3
Molecular Weight2392.77 g/mol
Exact Mass2390.92
IUPAC Name(16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)/C=C/C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)C/C=C\2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CCC2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CCS2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CCS2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CS(=O)(=O)C2
InChIInChI=1S/C21H22N6O.2C21H20N6O.3C20H20N6O3S/c3*1-12-7-8-14-5-4-6-16-20(18(11-22)27(3)26-16)17-10-19(21(23)25-24-17)28-13(2)15(14)9-12;1-11-4-5-13-9-30(27,28)10-16-19(17(8-21)26(3)25-16)15-7-18(20(22)24-23-15)29-12(2)14(13)6-11;2*1-11-4-5-18-13(8-11)12(2)29-17-9-15(23-24-20(17)22)19-14(6-7-30(18,27)28)25-26(3)16(19)10-21/h7-10,13H,4-6H2,1-3H3,(H2,23,25);4,6-10,13H,5H2,1-3H3,(H2,23,25);4-5,7-10,13H,6H2,1-3H3,(H2,23,25);4-7,12H,9-10H2,1-3H3,(H2,22,24);2*4-5,8-9,12H,6-7H2,1-3H3,(H2,22,24)/b;6-4+;5-4-;;;/t3*13-;3*12-/m111111/s1
InChIKeyMCXQAPCNDRTSPA-XAYJOKIESA-N
XLogP16.39
TPSA718.26 Ų
H-Bond Donors6
H-Bond Acceptors48
Rotatable Bonds
Heavy Atoms174
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002392.77
LogP ≤ 516.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1048

Analyze (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (CID 159530428) is (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)/C=C/C2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)C/C=C\2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CCC2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CCS2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CCS2(=O)=O.Cc1ccc2c(c1)[C@@H](C)Oc1cc(nnc1N)-c1c(nn(C)c1C#N)CS(=O)(=O)C2.
What is the InChIKey of (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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 MCXQAPCNDRTSPA-XAYJOKIESA-N. The full InChI is InChI=1S/C21H22N6O.2C21H20N6O.3C20H20N6O3S/c3*1-12-7-8-14-5-4-6-16-20(18(11-22)27(3)26-16)17-10-19(21(23)25-24-17)28-13(2)15(14)9-12;1-11-4-5-13-9-30(27,28)10-16-19(17(8-21)26(3)25-16)15-7-18(20(22)24-23-15)29-12(2)14(13)6-11;2*1-11-4-5-18-13(8-11)12(2)29-17-9-15(23-24-20(17)22)19-14(6-7-30(18,27)28)25-26(3)16(19)10-21/h7-10,13H,4-6H2,1-3H3,(H2,23,25);4,6-10,13H,5H2,1-3H3,(H2,23,25);4-5,7-10,13H,6H2,1-3H3,(H2,23,25);4-7,12H,9-10H2,1-3H3,(H2,22,24);2*4-5,8-9,12H,6-7H2,1-3H3,(H2,22,24)/b;6-4+;5-4-;;;/t3*13-;3*12-/m111111/s1.
What are the key properties of (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-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-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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 2392.77 g/mol, XLogP of 16.39, 0 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-4,13,16-trimethyl-8,8-dioxo-17-oxa-8λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;bis((16R)-19-amino-4,13,16-trimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile);(7E,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,7,10(15),11,13,18(22),19-nonaene-3-carbonitrile;(8Z,16R)-19-amino-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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-4,13,16-trimethyl-17-oxa-4,5,20,21-tetrazatetracyclo[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 159530428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).