[(19S)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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

C33H38N4O7 — CID 10258163

About [(19S)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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 10258163) has the molecular formula C33H38N4O7 and a molecular weight of 609.63 g/mol. Its IUPAC name is [(19S)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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: 10258163
• Molecular Formula: C33H38N4O7
• Molecular Weight: 609.63 g/mol
• Exact Mass: 609.30
• IUPAC Name: [(19S)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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: CC[C@@]1(O)C(=O)OC(O)c2c1cc1n(c2=O)Cc2c-1n[13c]1[13cH][13cH][13c](OC(=O)N3CCC(N4CCCCC4)CC3)[13cH][13c]1c2[13CH2]C
• InChI: InChI=1S/C33H38N4O7/c1-3-21-22-16-20(43-32(41)36-14-10-19(11-15-36)35-12-6-5-7-13-35)8-9-25(22)34-28-23(21)18-37-26(28)17-24-27(29(37)38)30(39)44-31(40)33(24,42)4-2/h8-9,16-17,19,30,39,42H,3-7,10-15,18H2,1-2H3/t30?,33-/m0/s1/i3+1,8+1,9+1,16+1,20+1,22+1,25+1
• InChIKey: ARYWPQOZDTXHMQ-MJOSBYRJSA-N
• XLogP: 3.58
• TPSA: 134.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.63
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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 10258163) is [(19S)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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 CC[C@@]1(O)C(=O)OC(O)c2c1cc1n(c2=O)Cc2c-1n[13c]1[13cH][13cH][13c](OC(=O)N3CCC(N4CCCCC4)CC3)[13cH][13c]1c2[13CH2]C.

What is the InChIKey of [(19S)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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 ARYWPQOZDTXHMQ-MJOSBYRJSA-N. The full InChI is InChI=1S/C33H38N4O7/c1-3-21-22-16-20(43-32(41)36-14-10-19(11-15-36)35-12-6-5-7-13-35)8-9-25(22)34-28-23(21)18-37-26(28)17-24-27(29(37)38)30(39)44-31(40)33(24,42)4-2/h8-9,16-17,19,30,39,42H,3-7,10-15,18H2,1-2H3/t30?,33-/m0/s1/i3+1,8+1,9+1,16+1,20+1,22+1,25+1.

What are the key properties of [(19S)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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 609.63 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-10-(113C)ethyl-16,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[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 10258163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).