[9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate

C49H58N4O7 — CID 163152936

About [9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate

[9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate (PubChem CID 163152936) has the molecular formula C49H58N4O7 and a molecular weight of 815.02 g/mol. Its IUPAC name is [9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate.

Molecular Properties

• Compound Name: [9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate
• PubChem CID: 163152936
• Molecular Formula: C49H58N4O7
• Molecular Weight: 815.02 g/mol
• Exact Mass: 814.43
• IUPAC Name: [9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate
• SMILES: CNCC(CNC1CCCCC1)Oc1cc2c(cc1O)CC#CC1=C(C=CC(N)N1)CC1CCC3(Cc4cc(O)cc(OC)c4-c4ccc5c(c43)OC2C5COC(C)=O)C1
• InChI: InChI=1S/C49H58N4O7/c1-28(54)58-27-39-36-13-14-37-45-32(19-34(55)21-43(45)57-3)24-49-17-16-29(23-49)18-31-12-15-44(50)53-40(31)11-7-8-30-20-41(56)42(22-38(30)47(39)60-48(36)46(37)49)59-35(25-51-2)26-52-33-9-5-4-6-10-33/h12-15,19-22,29,33,35,39,44,47,51-53,55-56H,4-6,8-10,16-18,23-27,50H2,1-3H3
• InChIKey: OAUGUEWQJRPZAU-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 156.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	815.02
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate?

The IUPAC name of [9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate (CID 163152936) is [9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate.

What is the SMILES notation for [9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate?

The canonical SMILES for [9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate is CNCC(CNC1CCCCC1)Oc1cc2c(cc1O)CC#CC1=C(C=CC(N)N1)CC1CCC3(Cc4cc(O)cc(OC)c4-c4ccc5c(c43)OC2C5COC(C)=O)C1.

What is the InChIKey of [9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate?

The InChIKey is OAUGUEWQJRPZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N4O7/c1-28(54)58-27-39-36-13-14-37-45-32(19-34(55)21-43(45)57-3)24-49-17-16-29(23-49)18-31-12-15-44(50)53-40(31)11-7-8-30-20-41(56)42(22-38(30)47(39)60-48(36)46(37)49)59-35(25-51-2)26-52-33-9-5-4-6-10-33/h12-15,19-22,29,33,35,39,44,47,51-53,55-56H,4-6,8-10,16-18,23-27,50H2,1-3H3.

What are the key properties of [9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate?

[9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate has a molecular weight of 815.02 g/mol, XLogP of 6.68, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate is sourced from PubChem (CID 163152936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).