3-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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

C40H42N4O8 — CID 90726982

About 3-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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 90726982) has the molecular formula C40H42N4O8 and a molecular weight of 706.80 g/mol. Its IUPAC name is 3-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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: 90726982
• Molecular Formula: C40H42N4O8
• Molecular Weight: 706.80 g/mol
• Exact Mass: 706.30
• IUPAC Name: 3-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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)O)c3C)C=c3[nH]c(c(C)c3CCC(=O)O)=C2)[C@@]2(C)C1=CC=C(C(=O)OC)[C@H]2C(=O)OC
• InChI: InChI=1S/C40H42N4O8/c1-8-22-19(2)28-16-33-26-12-9-25(38(49)51-6)37(39(50)52-7)40(26,5)34(44-33)18-29-21(4)24(11-14-36(47)48)32(43-29)17-31-23(10-13-35(45)46)20(3)27(42-31)15-30(22)41-28/h8-9,12,15-18,37,41-44H,1,10-11,13-14H2,2-7H3,(H,45,46)(H,47,48)/t37-,40+/m0/s1
• InChIKey: OAVFLMOQMXUQJG-OMBCEYFDSA-N
• XLogP: 4.06
• TPSA: 186.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.80
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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 90726982) is 3-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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)O)c3C)C=c3[nH]c(c(C)c3CCC(=O)O)=C2)[C@@]2(C)C1=CC=C(C(=O)OC)[C@H]2C(=O)OC.

What is the InChIKey of 3-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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 OAVFLMOQMXUQJG-OMBCEYFDSA-N. The full InChI is InChI=1S/C40H42N4O8/c1-8-22-19(2)28-16-33-26-12-9-25(38(49)51-6)37(39(50)52-7)40(26,5)34(44-33)18-29-21(4)24(11-14-36(47)48)32(43-29)17-31-23(10-13-35(45)46)20(3)27(42-31)15-30(22)41-28/h8-9,12,15-18,37,41-44H,1,10-11,13-14H2,2-7H3,(H,45,46)(H,47,48)/t37-,40+/m0/s1.

What are the key properties of 3-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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 706.80 g/mol, XLogP of 4.06, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-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 90726982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).