[(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate

C33H35N3O8 — CID 59148271

About [(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate

[(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate (PubChem CID 59148271) has the molecular formula C33H35N3O8 and a molecular weight of 601.66 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate
• PubChem CID: 59148271
• Molecular Formula: C33H35N3O8
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.24
• IUPAC Name: [(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate
• SMILES: CCc1c2c(nc3ccc(OC(=O)CCCCCN4C(=O)CC(C)C4=O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C33H35N3O8/c1-4-20-21-14-19(44-28(38)9-7-6-8-12-35-27(37)13-18(3)30(35)39)10-11-25(21)34-29-22(20)16-36-26(29)15-24-23(31(36)40)17-43-32(41)33(24,42)5-2/h10-11,14-15,18,42H,4-9,12-13,16-17H2,1-3H3/t18?,33-/m0/s1
• InChIKey: YDSMVIZPUPLIMC-LUWDARPISA-N
• XLogP: 3.50
• TPSA: 145.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate?

The IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate (CID 59148271) is [(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate.

What is the SMILES notation for [(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate?

The canonical SMILES for [(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate is CCc1c2c(nc3ccc(OC(=O)CCCCCN4C(=O)CC(C)C4=O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate?

The InChIKey is YDSMVIZPUPLIMC-LUWDARPISA-N. The full InChI is InChI=1S/C33H35N3O8/c1-4-20-21-14-19(44-28(38)9-7-6-8-12-35-27(37)13-18(3)30(35)39)10-11-25(21)34-29-22(20)16-36-26(29)15-24-23(31(36)40)17-43-32(41)33(24,42)5-2/h10-11,14-15,18,42H,4-9,12-13,16-17H2,1-3H3/t18?,33-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate?

[(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate has a molecular weight of 601.66 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-19-hydroxy-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] 6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoate is sourced from PubChem (CID 59148271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).