[9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate

C52H55N3O7 — CID 162792302

About [9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate

[9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate (PubChem CID 162792302) has the molecular formula C52H55N3O7 and a molecular weight of 834.03 g/mol. Its IUPAC name is [9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate.

Molecular Properties

• Compound Name: [9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
• PubChem CID: 162792302
• Molecular Formula: C52H55N3O7
• Molecular Weight: 834.03 g/mol
• Exact Mass: 833.40
• IUPAC Name: [9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
• SMILES: CCNc1ccccc1CCC1c2cc(CC)c(N)nc2C#CCc2cc(O)c(OC)cc2C2Oc3c(ccc4c3C3(CCC1C3)Cc1cc(O)cc(OC)c1-4)C2COC(C)=O
• InChI: InChI=1S/C52H55N3O7/c1-6-30-22-40-36(16-15-31-11-8-9-13-42(31)54-7-2)33-19-20-52(26-33)27-34-21-35(57)24-46(60-5)47(34)38-18-17-37-41(28-61-29(3)56)49(62-50(37)48(38)52)39-25-45(59-4)44(58)23-32(39)12-10-14-43(40)55-51(30)53/h8-9,11,13,17-18,21-25,33,36,41,49,54,57-58H,6-7,12,15-16,19-20,26-28H2,1-5H3,(H2,53,55)
• InChIKey: ZKHLXIZQURQTRY-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 145.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.03
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

The IUPAC name of [9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate (CID 162792302) is [9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate.

What is the SMILES notation for [9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

The canonical SMILES for [9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate is CCNc1ccccc1CCC1c2cc(CC)c(N)nc2C#CCc2cc(O)c(OC)cc2C2Oc3c(ccc4c3C3(CCC1C3)Cc1cc(O)cc(OC)c1-4)C2COC(C)=O.

What is the InChIKey of [9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

The InChIKey is ZKHLXIZQURQTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N3O7/c1-6-30-22-40-36(16-15-31-11-8-9-13-42(31)54-7-2)33-19-20-52(26-33)27-34-21-35(57)24-46(60-5)47(34)38-18-17-37-41(28-61-29(3)56)49(62-50(37)48(38)52)39-25-45(59-4)44(58)23-32(39)12-10-14-43(40)55-51(30)53/h8-9,11,13,17-18,21-25,33,36,41,49,54,57-58H,6-7,12,15-16,19-20,26-28H2,1-5H3,(H2,53,55).

What are the key properties of [9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

[9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate has a molecular weight of 834.03 g/mol, XLogP of 9.45, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-amino-8-ethyl-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-18,29-dimethoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate is sourced from PubChem (CID 162792302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).