3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid

C41H46N4O8 — CID 123848900

About 3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid

3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid (PubChem CID 123848900) has the molecular formula C41H46N4O8 and a molecular weight of 722.84 g/mol. Its IUPAC name is 3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid
• PubChem CID: 123848900
• Molecular Formula: C41H46N4O8
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.33
• IUPAC Name: 3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid
• SMILES: C=Cc1c2[nH]c(c1C)C=C1NC(=Cc3[nH]c(c(CCC(O)OC)c3C)C=c3[nH]c(c(C)c3CCC(=O)O)=C2)C2(C)C1=CC=C(C(=O)OC)C2C(=O)OC
• InChI: InChI=1S/C41H46N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,37-38,42-45,48H,1,11-12,14-15H2,2-8H3,(H,46,47)
• InChIKey: RWEFWOCIEMEZHI-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 178.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid?

The IUPAC name of 3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid (CID 123848900) is 3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid.

What is the SMILES notation for 3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid?

The canonical SMILES for 3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid is C=Cc1c2[nH]c(c1C)C=C1NC(=Cc3[nH]c(c(CCC(O)OC)c3C)C=c3[nH]c(c(C)c3CCC(=O)O)=C2)C2(C)C1=CC=C(C(=O)OC)C2C(=O)OC.

What is the InChIKey of 3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid?

The InChIKey is RWEFWOCIEMEZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,37-38,42-45,48H,1,11-12,14-15H2,2-8H3,(H,46,47).

What are the key properties of 3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid?

3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid has a molecular weight of 722.84 g/mol, XLogP of 3.94, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid is sourced from PubChem (CID 123848900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).