[11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate

C46H66N4O13 — CID 163109695

About [11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate

[11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate (PubChem CID 163109695) has the molecular formula C46H66N4O13 and a molecular weight of 883.05 g/mol. Its IUPAC name is [11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate.

Molecular Properties

• Compound Name: [11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate
• PubChem CID: 163109695
• Molecular Formula: C46H66N4O13
• Molecular Weight: 883.05 g/mol
• Exact Mass: 882.46
• IUPAC Name: [11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate
• SMILES: COC(CC1OC(=O)CC(O)CCCC(O)CC(C)c2coc(n2)-c2coc(n2)-c2coc(n2)C=CCC(OC)C1C)C(C)CCC(=O)C(C)C(OC(C)=O)C(C)C=CN(C)C=O
• InChI: InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-31,33-34,39-41,44,53-54H,10,12-14,16-17,20-22H2,1-9H3
• InChIKey: IJDXMQKUNRFASF-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 226.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.05
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate?

The IUPAC name of [11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate (CID 163109695) is [11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate.

What is the SMILES notation for [11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate?

The canonical SMILES for [11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate is COC(CC1OC(=O)CC(O)CCCC(O)CC(C)c2coc(n2)-c2coc(n2)-c2coc(n2)C=CCC(OC)C1C)C(C)CCC(=O)C(C)C(OC(C)=O)C(C)C=CN(C)C=O.

What is the InChIKey of [11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate?

The InChIKey is IJDXMQKUNRFASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-31,33-34,39-41,44,53-54H,10,12-14,16-17,20-22H2,1-9H3.

What are the key properties of [11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate?

[11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate has a molecular weight of 883.05 g/mol, XLogP of 6.94, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [11-(12,16-dihydroxy-22-methoxy-10,21-dimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl)-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate is sourced from PubChem (CID 163109695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).