tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione

C69H80N22O8 — CID 157154161

About tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione

tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione (PubChem CID 157154161) has the molecular formula C69H80N22O8 and a molecular weight of 1345.54 g/mol. Its IUPAC name is tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione.

Molecular Properties

• Compound Name: tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione
• PubChem CID: 157154161
• Molecular Formula: C69H80N22O8
• Molecular Weight: 1345.54 g/mol
• Exact Mass: 1344.65
• IUPAC Name: tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1.Cn1cc2c(n1)C(=O)NCC/C=C\CCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCC/C=C/Cn1cc(cn1)-c1cccc(n1)C(=O)N2
• InChI: InChI=1S/C29H38N8O4.2C20H21N7O2/c1-29(2,3)41-28(40)35-15-11-21(12-16-35)37-19-24-25(34-37)27(39)30-13-6-4-5-7-14-36-18-20(17-31-36)22-9-8-10-23(32-22)26(38)33-24;2*1-26-13-17-18(25-26)20(29)21-9-4-2-3-5-10-27-12-14(11-22-27)15-7-6-8-16(23-15)19(28)24-17/h8-10,17-19,21H,4-7,11-16H2,1-3H3,(H,30,39)(H,33,38);3,5-8,11-13H,2,4,9-10H2,1H3,(H,21,29)(H,24,28);2-3,6-8,11-13H,4-5,9-10H2,1H3,(H,21,29)(H,24,28)/b;5-3+;3-2-
• InChIKey: ALPOWNWSPYWLNJ-KGQUVRSYSA-N
• XLogP: 8.29
• TPSA: 349.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 1
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1345.54
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione?

The IUPAC name of tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione (CID 157154161) is tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione.

What is the SMILES notation for tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione?

The canonical SMILES for tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione is CC(C)(C)OC(=O)N1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1.Cn1cc2c(n1)C(=O)NCC/C=C\CCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCC/C=C/Cn1cc(cn1)-c1cccc(n1)C(=O)N2.

What is the InChIKey of tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione?

The InChIKey is ALPOWNWSPYWLNJ-KGQUVRSYSA-N. The full InChI is InChI=1S/C29H38N8O4.2C20H21N7O2/c1-29(2,3)41-28(40)35-15-11-21(12-16-35)37-19-24-25(34-37)27(39)30-13-6-4-5-7-14-36-18-20(17-31-36)22-9-8-10-23(32-22)26(38)33-24;2*1-26-13-17-18(25-26)20(29)21-9-4-2-3-5-10-27-12-14(11-22-27)15-7-6-8-16(23-15)19(28)24-17/h8-10,17-19,21H,4-7,11-16H2,1-3H3,(H,30,39)(H,33,38);3,5-8,11-13H,2,4,9-10H2,1H3,(H,21,29)(H,24,28);2-3,6-8,11-13H,4-5,9-10H2,1H3,(H,21,29)(H,24,28)/b;5-3+;3-2-.

What are the key properties of tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione?

tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione has a molecular weight of 1345.54 g/mol, XLogP of 8.29, 1 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(13,20-dioxo-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaen-16-yl)piperidine-1-carboxylate;(7E)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione;(8Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,8,14,17,21,23-octaene-13,20-dione is sourced from PubChem (CID 157154161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).