methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate

C46H38N4O4 — CID 135440245

About methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate

methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate (PubChem CID 135440245) has the molecular formula C46H38N4O4 and a molecular weight of 710.83 g/mol. Its IUPAC name is methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate
• PubChem CID: 135440245
• Molecular Formula: C46H38N4O4
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.29
• IUPAC Name: methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate
• SMILES: COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c1ccc2ccccc2c51)C(C)=C4CCC(=O)OC)c1ccc2ccccc2c31
• InChI: InChI=1S/C46H38N4O4/c1-25-29(17-19-43(51)53-3)37-23-39-33-15-13-28-10-6-8-12-32(28)46(33)42(50-39)22-36-26(2)30(18-20-44(52)54-4)38(48-36)24-40-34-16-14-27-9-5-7-11-31(27)45(34)41(49-40)21-35(25)47-37/h5-16,21-24,49-50H,17-20H2,1-4H3/b35-21-,36-22-,37-23-,38-24-,39-23-,40-24+,41-21+,42-22-
• InChIKey: RXDKOZKNYFZCSJ-WTJGBUGUSA-N
• XLogP: 10.70
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate?

The IUPAC name of methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate (CID 135440245) is methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate.

What is the SMILES notation for methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate?

The canonical SMILES for methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate is COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c1ccc2ccccc2c51)C(C)=C4CCC(=O)OC)c1ccc2ccccc2c31.

What is the InChIKey of methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate?

The InChIKey is RXDKOZKNYFZCSJ-WTJGBUGUSA-N. The full InChI is InChI=1S/C46H38N4O4/c1-25-29(17-19-43(51)53-3)37-23-39-33-15-13-28-10-6-8-12-32(28)46(33)42(50-39)22-36-26(2)30(18-20-44(52)54-4)38(48-36)24-40-34-16-14-27-9-5-7-11-31(27)45(34)41(49-40)21-35(25)47-37/h5-16,21-24,49-50H,17-20H2,1-4H3/b35-21-,36-22-,37-23-,38-24-,39-23-,40-24+,41-21+,42-22-.

What are the key properties of methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate?

methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate has a molecular weight of 710.83 g/mol, XLogP of 10.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[22-(3-methoxy-3-oxopropyl)-5,23-dimethyl-37,38,39,40-tetrazanonacyclo[24.10.1.13,6.18,19.121,24.09,18.010,15.027,36.028,33]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24(38),25,27(36),28,30,32,34-nonadecaen-4-yl]propanoate is sourced from PubChem (CID 135440245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).