(10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine

C114H128N38O8 — CID 157341097

About (10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine

(10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine (PubChem CID 157341097) has the molecular formula C114H128N38O8 and a molecular weight of 2158.54 g/mol. Its IUPAC name is (10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine.

Molecular Properties

• Compound Name: (10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine
• PubChem CID: 157341097
• Molecular Formula: C114H128N38O8
• Molecular Weight: 2158.54 g/mol
• Exact Mass: 2157.08
• IUPAC Name: (10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine
• SMILES: Cc1nc2c(N)nc3nc2n1Cc1ccc(nc1)OCC(=O)NCCCO3.Cc1nc2c(N)nc3nc2n1Cc1cccc(c1)C/C=C/CCC(CO)N3.Cc1nc2c(N)nc3nc2n1Cc1cccc(c1)CCCCCO3.Cc1nc2c(N)nc3nc2n1Cc1cccc(c1)OCCCCN3.Nc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)C/C=C/CCCn1ccnc1-2.Nc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)CCCCCCn1ccnc1-2
• InChI: InChI=1S/C21H23N7O.C21H21N7O.C20H24N6O.C18H21N5O.C17H19N7O3.C17H20N6O/c2*22-17-16-19-26-18(25-17)20-23-9-11-27(20)10-4-2-1-3-6-14-7-5-8-15(12-14)13-28(19)21(29)24-16;1-13-22-17-18(21)24-20-23-16(12-27)9-4-2-3-6-14-7-5-8-15(10-14)11-26(13)19(17)25-20;1-12-20-15-16(19)21-18-22-17(15)23(12)11-14-8-5-7-13(10-14)6-3-2-4-9-24-18;1-10-21-14-15(18)22-17-23-16(14)24(10)8-11-3-4-13(20-7-11)27-9-12(25)19-5-2-6-26-17;1-11-20-14-15(18)21-17-19-7-2-3-8-24-13-6-4-5-12(9-13)10-23(11)16(14)22-17/h5,7-9,11-12H,1-4,6,10,13H2,(H,24,29)(H2,22,25,26);1,3,5,7-9,11-12H,2,4,6,10,13H2,(H,24,29)(H2,22,25,26);2-3,5,7-8,10,16,27H,4,6,9,11-12H2,1H3,(H3,21,23,24,25);5,7-8,10H,2-4,6,9,11H2,1H3,(H2,19,21,22);3-4,7H,2,5-6,8-9H2,1H3,(H,19,25)(H2,18,22,23);4-6,9H,2-3,7-8,10H2,1H3,(H3,18,19,21,22)/b;3-1+;3-2+
• InChIKey: BGKDQKPJRHESTI-FOJUVKSLSA-N
• XLogP: 13.32
• TPSA: 616.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 43
• Rotatable Bonds: 1
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2158.54
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine?

The IUPAC name of (10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine (CID 157341097) is (10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine.

What is the SMILES notation for (10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine?

The canonical SMILES for (10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine is Cc1nc2c(N)nc3nc2n1Cc1ccc(nc1)OCC(=O)NCCCO3.Cc1nc2c(N)nc3nc2n1Cc1cccc(c1)C/C=C/CCC(CO)N3.Cc1nc2c(N)nc3nc2n1Cc1cccc(c1)CCCCCO3.Cc1nc2c(N)nc3nc2n1Cc1cccc(c1)OCCCCN3.Nc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)C/C=C/CCCn1ccnc1-2.Nc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)CCCCCCn1ccnc1-2.

What is the InChIKey of (10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine?

The InChIKey is BGKDQKPJRHESTI-FOJUVKSLSA-N. The full InChI is InChI=1S/C21H23N7O.C21H21N7O.C20H24N6O.C18H21N5O.C17H19N7O3.C17H20N6O/c2*22-17-16-19-26-18(25-17)20-23-9-11-27(20)10-4-2-1-3-6-14-7-5-8-15(12-14)13-28(19)21(29)24-16;1-13-22-17-18(21)24-20-23-16(12-27)9-4-2-3-6-14-7-5-8-15(10-14)11-26(13)19(17)25-20;1-12-20-15-16(19)21-18-22-17(15)23(12)11-14-8-5-7-13(10-14)6-3-2-4-9-24-18;1-10-21-14-15(18)22-17-23-16(14)24(10)8-11-3-4-13(20-7-11)27-9-12(25)19-5-2-6-26-17;1-11-20-14-15(18)21-17-19-7-2-3-8-24-13-6-4-5-12(9-13)10-23(11)16(14)22-17/h5,7-9,11-12H,1-4,6,10,13H2,(H,24,29)(H2,22,25,26);1,3,5,7-9,11-12H,2,4,6,10,13H2,(H,24,29)(H2,22,25,26);2-3,5,7-8,10,16,27H,4,6,9,11-12H2,1H3,(H3,21,23,24,25);5,7-8,10H,2-4,6,9,11H2,1H3,(H2,19,21,22);3-4,7H,2,5-6,8-9H2,1H3,(H,19,25)(H2,18,22,23);4-6,9H,2-3,7-8,10H2,1H3,(H3,18,19,21,22)/b;3-1+;3-2+;;;.

What are the key properties of (10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine?

(10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine has a molecular weight of 2158.54 g/mol, XLogP of 13.32, 1 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (10E)-23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,10,13(27),14,16,22,25-nonaen-20-one;23-amino-3,6,19,21,24,25-hexazapentacyclo[17.5.2.113,17.02,6.022,26]heptacosa-1(24),2,4,13(27),14,16,22,25-octaen-20-one;17-amino-20-methyl-7,14-dioxa-1,5,10,16,19,22-hexazatetracyclo[13.5.2.23,6.018,21]tetracosa-3,5,15,17,19,21,23-heptaen-9-one;[(9E)-17-amino-20-methyl-1,14,16,19,22-pentazatetracyclo[13.5.2.13,7.018,21]tricosa-3,5,7(23),9,15,17,19,21-octaen-13-yl]methanol;19-methyl-8-oxa-1,13,15,18,21-pentazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,14,16,18,20-heptaen-16-amine;19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),14,16,18,20-heptaen-16-amine is sourced from PubChem (CID 157341097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).