[9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate

C46H53N5O7 — CID 162800634

About [9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate

[9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate (PubChem CID 162800634) has the molecular formula C46H53N5O7 and a molecular weight of 787.96 g/mol. Its IUPAC name is [9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate.

Molecular Properties

• Compound Name: [9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
• PubChem CID: 162800634
• Molecular Formula: C46H53N5O7
• Molecular Weight: 787.96 g/mol
• Exact Mass: 787.39
• IUPAC Name: [9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
• SMILES: CNCc1c(O)c(OC(CNC)CNC)cc2c1CC#Cc1nc(N)ccc1CC1CCC3(Cc4cc(O)cc(OC)c4-c4ccc5c(c43)OC2C5COC(C)=O)C1
• InChI: InChI=1S/C46H53N5O7/c1-25(52)56-24-36-32-10-11-33-41-28(16-29(53)17-38(41)55-5)20-46-14-13-26(19-46)15-27-9-12-40(47)51-37(27)8-6-7-31-34(44(36)58-45(32)42(33)46)18-39(43(54)35(31)23-50-4)57-30(21-48-2)22-49-3/h9-12,16-18,26,30,36,44,48-50,53-54H,7,13-15,19-24H2,1-5H3,(H2,47,51)
• InChIKey: ZYXSCOKBQXHHBY-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 169.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	787.96
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 [9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

The IUPAC name of [9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate (CID 162800634) is [9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate.

What is the SMILES notation for [9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

The canonical SMILES for [9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate is CNCc1c(O)c(OC(CNC)CNC)cc2c1CC#Cc1nc(N)ccc1CC1CCC3(Cc4cc(O)cc(OC)c4-c4ccc5c(c43)OC2C5COC(C)=O)C1.

What is the InChIKey of [9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

The InChIKey is ZYXSCOKBQXHHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N5O7/c1-25(52)56-24-36-32-10-11-33-41-28(16-29(53)17-38(41)55-5)20-46-14-13-26(19-46)15-27-9-12-40(47)51-37(27)8-6-7-31-34(44(36)58-45(32)42(33)46)18-39(43(54)35(31)23-50-4)57-30(21-48-2)22-49-3/h9-12,16-18,26,30,36,44,48-50,53-54H,7,13-15,19-24H2,1-5H3,(H2,47,51).

What are the key properties of [9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate?

[9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate has a molecular weight of 787.96 g/mol, XLogP of 5.18, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-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),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate is sourced from PubChem (CID 162800634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).