(19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C55H60N8O9 — CID 157266964

About (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

(19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 157266964) has the molecular formula C55H60N8O9 and a molecular weight of 977.13 g/mol. Its IUPAC name is (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 157266964
• Molecular Formula: C55H60N8O9
• Molecular Weight: 977.13 g/mol
• Exact Mass: 976.45
• IUPAC Name: (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)CNC(=O)[C@]3(O)CC.CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)CNC(=O)[C@]3(O)CC
• InChI: InChI=1S/C33H39N5O5.C22H21N3O4/c1-3-22-23-16-21(43-32(41)37-14-10-20(11-15-37)36-12-6-5-7-13-36)8-9-27(23)35-29-25(22)19-38-28(29)17-26-24(30(38)39)18-34-31(40)33(26,42)4-2;1-3-12-13-7-11(26)5-6-17(13)24-19-15(12)10-25-18(19)8-16-14(20(25)27)9-23-21(28)22(16,29)4-2/h8-9,16-17,20,42H,3-7,10-15,18-19H2,1-2H3,(H,34,40);5-8,26,29H,3-4,9-10H2,1-2H3,(H,23,28)/t33-;22-/m00/s1
• InChIKey: AYCIYZFSHHGVHC-ZYXSTGTJSA-N
• XLogP: 5.58
• TPSA: 221.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.13
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 157266964) is (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)CNC(=O)[C@]3(O)CC.CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)CNC(=O)[C@]3(O)CC.

What is the InChIKey of (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is AYCIYZFSHHGVHC-ZYXSTGTJSA-N. The full InChI is InChI=1S/C33H39N5O5.C22H21N3O4/c1-3-22-23-16-21(43-32(41)37-14-10-20(11-15-37)36-12-6-5-7-13-36)8-9-27(23)35-29-25(22)19-38-28(29)17-26-24(30(38)39)18-34-31(40)33(26,42)4-2;1-3-12-13-7-11(26)5-6-17(13)24-19-15(12)10-25-18(19)8-16-14(20(25)27)9-23-21(28)22(16,29)4-2/h8-9,16-17,20,42H,3-7,10-15,18-19H2,1-2H3,(H,34,40);5-8,26,29H,3-4,9-10H2,1-2H3,(H,23,28)/t33-;22-/m00/s1.

What are the key properties of (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

(19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 977.13 g/mol, XLogP of 5.58, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 157266964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).