[9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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

C52H56N4O7 — CID 162893689

About [9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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 162893689) has the molecular formula C52H56N4O7 and a molecular weight of 849.04 g/mol. Its IUPAC name is [9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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: 162893689
• Molecular Formula: C52H56N4O7
• Molecular Weight: 849.04 g/mol
• Exact Mass: 848.41
• IUPAC Name: [9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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: CCNc1ccccc1CCC1c2ccc(N)nc2C#CCc2cc(O)c(OCCNC)cc2C2Oc3c(ccc4c3C3(CCC1C3)Cc1cc(O)cc(OC)c1-4)C2COC(C)=O
• InChI: InChI=1S/C52H56N4O7/c1-5-55-42-11-7-6-9-31(42)13-14-36-33-19-20-52(27-33)28-34-23-35(58)25-46(60-4)48(34)39-16-15-38-41(29-62-30(2)57)50(63-51(38)49(39)52)40-26-45(61-22-21-54-3)44(59)24-32(40)10-8-12-43-37(36)17-18-47(53)56-43/h6-7,9,11,15-18,23-26,33,36,41,50,54-55,58-59H,5,10,13-14,19-22,27-29H2,1-4H3,(H2,53,56)
• InChIKey: BKHHRSLTDIJZMB-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 157.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.04
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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 162893689) is [9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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 CCNc1ccccc1CCC1c2ccc(N)nc2C#CCc2cc(O)c(OCCNC)cc2C2Oc3c(ccc4c3C3(CCC1C3)Cc1cc(O)cc(OC)c1-4)C2COC(C)=O.

What is the InChIKey of [9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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 BKHHRSLTDIJZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N4O7/c1-5-55-42-11-7-6-9-31(42)13-14-36-33-19-20-52(27-33)28-34-23-35(58)25-46(60-4)48(34)39-16-15-38-41(29-62-30(2)57)50(63-51(38)49(39)52)40-26-45(61-22-21-54-3)44(59)24-32(40)10-8-12-43-37(36)17-18-47(53)56-43/h6-7,9,11,15-18,23-26,33,36,41,50,54-55,58-59H,5,10,13-14,19-22,27-29H2,1-4H3,(H2,53,56).

What are the key properties of [9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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 849.04 g/mol, XLogP of 8.48, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [9-amino-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-18-[2-(methylamino)ethoxy]-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 162893689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).