[8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate

C31H35N3O8 — CID 158485811

About [8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate

[8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate (PubChem CID 158485811) has the molecular formula C31H35N3O8 and a molecular weight of 577.63 g/mol. Its IUPAC name is [8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate.

Molecular Properties

• Compound Name: [8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate
• PubChem CID: 158485811
• Molecular Formula: C31H35N3O8
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.24
• IUPAC Name: [8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate
• SMILES: CCC1(OC(=O)CCC(=O)CCC(C)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
• InChI: InChI=1S/C31H35N3O8/c1-5-31(42-27(38)11-8-19(36)7-6-17(2)35)23-13-25-28-18(14-34(25)29(39)22(23)16-41-30(31)40)12-20-21(15-33(3)4)26(37)10-9-24(20)32-28/h9-10,12-13,17,35,37H,5-8,11,14-16H2,1-4H3
• InChIKey: HIBUSMAMDQHISB-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 148.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate?

The IUPAC name of [8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate (CID 158485811) is [8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate.

What is the SMILES notation for [8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate?

The canonical SMILES for [8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate is CCC1(OC(=O)CCC(=O)CCC(C)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.

What is the InChIKey of [8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate?

The InChIKey is HIBUSMAMDQHISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O8/c1-5-31(42-27(38)11-8-19(36)7-6-17(2)35)23-13-25-28-18(14-34(25)29(39)22(23)16-41-30(31)40)12-20-21(15-33(3)4)26(37)10-9-24(20)32-28/h9-10,12-13,17,35,37H,5-8,11,14-16H2,1-4H3.

What are the key properties of [8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate?

[8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate has a molecular weight of 577.63 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(dimethylamino)methyl]-19-ethyl-7-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-19-yl] 7-hydroxy-4-oxooctanoate is sourced from PubChem (CID 158485811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).