[(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate

C59H69N5O7 — CID 162852936

About [(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate

[(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate (PubChem CID 162852936) has the molecular formula C59H69N5O7 and a molecular weight of 960.23 g/mol. Its IUPAC name is [(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
• PubChem CID: 162852936
• Molecular Formula: C59H69N5O7
• Molecular Weight: 960.23 g/mol
• Exact Mass: 959.52
• IUPAC Name: [(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
• SMILES: CCNc1ccccc1CC[C@H]1c2ccc(N)nc2C#CCc2cc(O)c(O[C@H](CNC)CNC3CCCCC3)cc2[C@H]2Oc3c(ccc4c3[C@@]3(CC[C@H]1C3)Cc1cc(O)cc(OC)c1-4)[C@@H]2COC(C)=O
• InChI: InChI=1S/C59H69N5O7/c1-5-62-49-16-10-9-12-36(49)18-19-43-38-24-25-59(30-38)31-39-26-41(66)28-53(68-4)55(39)46-21-20-45-48(34-69-35(2)65)57(71-58(45)56(46)59)47-29-52(70-42(32-61-3)33-63-40-14-7-6-8-15-40)51(67)27-37(47)13-11-17-50-44(43)22-23-54(60)64-50/h9-10,12,16,20-23,26-29,38,40,42-43,48,57,61-63,66-67H,5-8,13-15,18-19,24-25,30-34H2,1-4H3,(H2,60,64)/t38-,42+,43+,48-,57+,59+/m0/s1
• InChIKey: UMMCEXCXCSGPKU-DRPSHZNXSA-N
• XLogP: 9.77
• TPSA: 169.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.23
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

The IUPAC name of [(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate (CID 162852936) is [(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate.

What is the SMILES notation for [(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

The canonical SMILES for [(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate is CCNc1ccccc1CC[C@H]1c2ccc(N)nc2C#CCc2cc(O)c(O[C@H](CNC)CNC3CCCCC3)cc2[C@H]2Oc3c(ccc4c3[C@@]3(CC[C@H]1C3)Cc1cc(O)cc(OC)c1-4)[C@@H]2COC(C)=O.

What is the InChIKey of [(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

The InChIKey is UMMCEXCXCSGPKU-DRPSHZNXSA-N. The full InChI is InChI=1S/C59H69N5O7/c1-5-62-49-16-10-9-12-36(49)18-19-43-38-24-25-59(30-38)31-39-26-41(66)28-53(68-4)55(39)46-21-20-45-48(34-69-35(2)65)57(71-58(45)56(46)59)47-29-52(70-42(32-61-3)33-63-40-14-7-6-8-15-40)51(67)27-37(47)13-11-17-50-44(43)22-23-54(60)64-50/h9-10,12,16,20-23,26-29,38,40,42-43,48,57,61-63,66-67H,5-8,13-15,18-19,24-25,30-34H2,1-4H3,(H2,60,64)/t38-,42+,43+,48-,57+,59+/m0/s1.

What are the key properties of [(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

[(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate has a molecular weight of 960.23 g/mol, XLogP of 9.77, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,5R,21S,36R)-9-amino-18-[(2R)-1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-5-[2-[2-(ethylamino)phenyl]ethyl]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate is sourced from PubChem (CID 162852936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).