(17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile

C138H141N33O11 — CID 158250975

IUPAC(17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CC(C2)N1C.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CC1O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CC2N1C.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CCC2N1C.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1CC1O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1CCC1O2
InChIInChI=1S/2C24H26N6O.C23H24N6O.C23H23N5O3.C22H21N5O3.C22H21N5O2/c1-13-5-6-15-8-17-10-19(29(17)3)23-22(20(11-25)30(4)28-23)16-9-21(24(26)27-12-16)31-14(2)18(15)7-13;1-13-5-6-16-17(9-13)14(2)31-21-10-15(12-27-24(21)26)22-20(11-25)30(4)28-23(22)19-8-7-18(16)29(19)3;1-12-5-6-15-16(7-12)13(2)30-20-8-14(11-26-23(20)25)21-19(10-24)29(4)27-22(21)18-9-17(15)28(18)3;1-12-4-5-17-15(8-12)13(2)29-20-9-14(11-26-22(20)25)21-16(10-24)28(3)27-23(21)31-19-7-6-18(19)30-17;1-11-4-5-16-14(6-11)12(2)28-19-7-13(10-25-21(19)24)20-15(9-23)27(3)26-22(20)30-18-8-17(18)29-16;1-11-4-5-17-14(6-11)12(2)28-19-7-13(10-25-22(19)24)20-16(9-23)27(3)26-21(20)15-8-18(15)29-17/h5-7,9,12,14,17,19H,8,10H2,1-4H3,(H2,26,27);5-6,9-10,12,14,18-19H,7-8H2,1-4H3,(H2,26,27);5-8,11,13,17-18H,9H2,1-4H3,(H2,25,26);4-5,8-9,11,13,18-19H,6-7H2,1-3H3,(H2,25,26);4-7,10,12,17-18H,8H2,1-3H3,(H2,24,25);4-7,10,12,15,18H,8H2,1-3H3,(H2,24,25)/t14-,17?,19?;14-,18?,19?;13-,17?,18?;13-,18?,19?;12-,17?,18?;12-,15?,18?/m111111/s1
InChIKeyGGSCVUYOUMUJBX-XHGUVQDMSA-N
MW2437.87 g/mol
LogP22.32
Rot. Bonds

About (17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile

(17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile (PubChem CID 158250975) has the molecular formula C138H141N33O11 and a molecular weight of 2437.87 g/mol. Its IUPAC name is (17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile.

Molecular Properties

Compound Name(17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
PubChem CID158250975
Molecular FormulaC138H141N33O11
Molecular Weight2437.87 g/mol
Exact Mass2436.15
IUPAC Name(17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
SMILESCc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CC(C2)N1C.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CC1O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CC2N1C.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CCC2N1C.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1CC1O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1CCC1O2
InChIInChI=1S/2C24H26N6O.C23H24N6O.C23H23N5O3.C22H21N5O3.C22H21N5O2/c1-13-5-6-15-8-17-10-19(29(17)3)23-22(20(11-25)30(4)28-23)16-9-21(24(26)27-12-16)31-14(2)18(15)7-13;1-13-5-6-16-17(9-13)14(2)31-21-10-15(12-27-24(21)26)22-20(11-25)30(4)28-23(22)19-8-7-18(16)29(19)3;1-12-5-6-15-16(7-12)13(2)30-20-8-14(11-26-23(20)25)21-19(10-24)29(4)27-22(21)18-9-17(15)28(18)3;1-12-4-5-17-15(8-12)13(2)29-20-9-14(11-26-22(20)25)21-16(10-24)28(3)27-23(21)31-19-7-6-18(19)30-17;1-11-4-5-16-14(6-11)12(2)28-19-7-13(10-25-21(19)24)20-15(9-23)27(3)26-22(20)30-18-8-17(18)29-16;1-11-4-5-17-14(6-11)12(2)28-19-7-13(10-25-22(19)24)20-16(9-23)27(3)26-21(20)15-8-18(15)29-17/h5-7,9,12,14,17,19H,8,10H2,1-4H3,(H2,26,27);5-6,9-10,12,14,18-19H,7-8H2,1-4H3,(H2,26,27);5-8,11,13,17-18H,9H2,1-4H3,(H2,25,26);4-5,8-9,11,13,18-19H,6-7H2,1-3H3,(H2,25,26);4-7,10,12,17-18H,8H2,1-3H3,(H2,24,25);4-7,10,12,15,18H,8H2,1-3H3,(H2,24,25)/t14-,17?,19?;14-,18?,19?;13-,17?,18?;13-,18?,19?;12-,17?,18?;12-,15?,18?/m111111/s1
InChIKeyGGSCVUYOUMUJBX-XHGUVQDMSA-N
XLogP22.32
TPSA594.37 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002437.87
LogP ≤ 522.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

Analyze (17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The IUPAC name of (17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile (CID 158250975) is (17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile.
What is the SMILES notation for (17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The canonical SMILES for (17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile is Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CC(C2)N1C.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CC1O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CC2N1C.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)C1CCC2N1C.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1CC1O2.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(nn(C)c1C#N)OC1CCC1O2.
What is the InChIKey of (17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
The InChIKey is GGSCVUYOUMUJBX-XHGUVQDMSA-N. The full InChI is InChI=1S/2C24H26N6O.C23H24N6O.C23H23N5O3.C22H21N5O3.C22H21N5O2/c1-13-5-6-15-8-17-10-19(29(17)3)23-22(20(11-25)30(4)28-23)16-9-21(24(26)27-12-16)31-14(2)18(15)7-13;1-13-5-6-16-17(9-13)14(2)31-21-10-15(12-27-24(21)26)22-20(11-25)30(4)28-23(22)19-8-7-18(16)29(19)3;1-12-5-6-15-16(7-12)13(2)30-20-8-14(11-26-23(20)25)21-19(10-24)29(4)27-22(21)18-9-17(15)28(18)3;1-12-4-5-17-15(8-12)13(2)29-20-9-14(11-26-22(20)25)21-16(10-24)28(3)27-23(21)31-19-7-6-18(19)30-17;1-11-4-5-16-14(6-11)12(2)28-19-7-13(10-25-21(19)24)20-15(9-23)27(3)26-22(20)30-18-8-17(18)29-16;1-11-4-5-17-14(6-11)12(2)28-19-7-13(10-25-22(19)24)20-16(9-23)27(3)26-21(20)15-8-18(15)29-17/h5-7,9,12,14,17,19H,8,10H2,1-4H3,(H2,26,27);5-6,9-10,12,14,18-19H,7-8H2,1-4H3,(H2,26,27);5-8,11,13,17-18H,9H2,1-4H3,(H2,25,26);4-5,8-9,11,13,18-19H,6-7H2,1-3H3,(H2,25,26);4-7,10,12,17-18H,8H2,1-3H3,(H2,24,25);4-7,10,12,15,18H,8H2,1-3H3,(H2,24,25)/t14-,17?,19?;14-,18?,19?;13-,17?,18?;13-,18?,19?;12-,17?,18?;12-,15?,18?/m111111/s1.
What are the key properties of (17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile?
(17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile has a molecular weight of 2437.87 g/mol, XLogP of 22.32, 0 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-20-amino-4,8,14,17-tetramethyl-18-oxa-4,5,8,21-tetrazapentacyclo[17.3.1.17,9.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(17R)-20-amino-4,14,17,24-tetramethyl-18-oxa-4,5,21,24-tetrazapentacyclo[17.3.1.17,10.02,6.011,16]tetracosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-17-oxa-4,5,8,20-tetrazapentacyclo[16.3.1.17,9.02,6.010,15]tricosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(17R)-20-amino-4,14,17-trimethyl-10,18-dioxa-4,5,21-triazapentacyclo[17.3.1.02,6.07,9.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-3-carbonitrile;(19R)-22-amino-4,16,19-trimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.02,6.08,11.013,18]pentacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile;(18R)-21-amino-4,15,18-trimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.02,6.08,10.012,17]tetracosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile is sourced from PubChem (CID 158250975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).