[(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate

C52H78N4O10 — CID 158273015

About [(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate

[(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate (PubChem CID 158273015) has the molecular formula C52H78N4O10 and a molecular weight of 919.21 g/mol. Its IUPAC name is [(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate.

Molecular Properties

• Compound Name: [(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate
• PubChem CID: 158273015
• Molecular Formula: C52H78N4O10
• Molecular Weight: 919.21 g/mol
• Exact Mass: 918.57
• IUPAC Name: [(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate
• SMILES: CCCCCCCCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)COC(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C52H78N4O10/c1-6-7-8-9-10-11-12-13-14-15-16-20-41(58)32-40(19-17-18-25-53)52(64)56(5)50-39-22-24-49(65-27-26-54)43(33-39)42-30-38(21-23-45(42)59)31-44(55-51(63)36(3)29-47(50)61)46(60)28-35(2)48(62)34-66-37(4)57/h21-24,30,33,35-36,40,44,50,59H,6-20,25-29,31-32,34,53-54H2,1-5H3,(H,55,63)/t35-,36-,40-,44+,50+/m1/s1
• InChIKey: QWHIULKXZDFMIT-BAIKDMDOSA-N
• XLogP: 7.67
• TPSA: 225.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.21
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate?

The IUPAC name of [(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate (CID 158273015) is [(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate.

What is the SMILES notation for [(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate?

The canonical SMILES for [(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate is CCCCCCCCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)COC(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of [(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate?

The InChIKey is QWHIULKXZDFMIT-BAIKDMDOSA-N. The full InChI is InChI=1S/C52H78N4O10/c1-6-7-8-9-10-11-12-13-14-15-16-20-41(58)32-40(19-17-18-25-53)52(64)56(5)50-39-22-24-49(65-27-26-54)43(33-39)42-30-38(21-23-45(42)59)31-44(55-51(63)36(3)29-47(50)61)46(60)28-35(2)48(62)34-66-37(4)57/h21-24,30,33,35-36,40,44,50,59H,6-20,25-29,31-32,34,53-54H2,1-5H3,(H,55,63)/t35-,36-,40-,44+,50+/m1/s1.

What are the key properties of [(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate?

[(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate has a molecular weight of 919.21 g/mol, XLogP of 7.67, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-[(8S,11R,14S)-14-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]-methylamino]-18-(2-aminoethoxy)-3-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-3-methyl-2,5-dioxopentyl] acetate is sourced from PubChem (CID 158273015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).