[(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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

C56H68N6O7 — CID 163175637

About [(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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

[(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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 163175637) has the molecular formula C56H68N6O7 and a molecular weight of 937.19 g/mol. Its IUPAC name is [(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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: [(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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: 163175637
• Molecular Formula: C56H68N6O7
• Molecular Weight: 937.19 g/mol
• Exact Mass: 936.51
• IUPAC Name: [(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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: CCNc1ccccc1CC[C@H]1C2=C(C#CCc3c(cc(OC(CNC)CNC)c(O)c3CNC)[C@H]3Oc4c(ccc5c4[C@]4(CC[C@@H]1C4)Cc1cc(O)cc(OC)c1-5)[C@@H]3COC(C)=O)NC(N)C=C2
• InChI: InChI=1S/C56H68N6O7/c1-7-61-46-13-9-8-11-33(46)15-16-38-34-21-22-56(26-34)27-35-23-36(64)24-48(66-6)51(35)42-18-17-41-45(31-67-32(2)63)54(69-55(41)52(42)56)43-25-49(68-37(28-58-3)29-59-4)53(65)44(30-60-5)39(43)12-10-14-47-40(38)19-20-50(57)62-47/h8-9,11,13,17-20,23-25,34,37-38,45,50,54,58-62,64-65H,7,12,15-16,21-22,26-31,57H2,1-6H3/t34-,38-,45+,50?,54-,56+/m1/s1
• InChIKey: XDDOZVUPIIDVIN-CMMBCIJUSA-N
• XLogP: 6.99
• TPSA: 180.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	937.19
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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 [(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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 163175637) is [(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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 [(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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 [(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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 CCNc1ccccc1CC[C@H]1C2=C(C#CCc3c(cc(OC(CNC)CNC)c(O)c3CNC)[C@H]3Oc4c(ccc5c4[C@]4(CC[C@@H]1C4)Cc1cc(O)cc(OC)c1-5)[C@@H]3COC(C)=O)NC(N)C=C2.

What is the InChIKey of [(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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 XDDOZVUPIIDVIN-CMMBCIJUSA-N. The full InChI is InChI=1S/C56H68N6O7/c1-7-61-46-13-9-8-11-33(46)15-16-38-34-21-22-56(26-34)27-35-23-36(64)24-48(66-6)51(35)42-18-17-41-45(31-67-32(2)63)54(69-55(41)52(42)56)43-25-49(68-37(28-58-3)29-59-4)53(65)44(30-60-5)39(43)12-10-14-47-40(38)19-20-50(57)62-47/h8-9,11,13,17-20,23-25,34,37-38,45,50,54,58-62,64-65H,7,12,15-16,21-22,26-31,57H2,1-6H3/t34-,38-,45+,50?,54-,56+/m1/s1.

What are the key properties of [(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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?

[(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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 937.19 g/mol, XLogP of 6.99, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-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 163175637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).