3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol

C42H45N3O9 — CID 122198773

About 3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol

3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol (PubChem CID 122198773) has the molecular formula C42H45N3O9 and a molecular weight of 735.83 g/mol. Its IUPAC name is 3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol.

Molecular Properties

• Compound Name: 3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol
• PubChem CID: 122198773
• Molecular Formula: C42H45N3O9
• Molecular Weight: 735.83 g/mol
• Exact Mass: 735.32
• IUPAC Name: 3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol
• SMILES: C=Cc1c(C)c2cc3cc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.CO
• InChI: InChI=1S/C41H41N3O8.CH4O/c1-8-25-20(2)30-16-23-15-24(41(5)29(23)12-9-28(39(49)51-6)38(41)40(50)52-7)17-31-21(3)26(10-13-36(45)46)34(43-31)19-35-27(11-14-37(47)48)22(4)32(44-35)18-33(25)42-30;1-2/h8-9,12,15-19,38,42-43H,1,10-11,13-14H2,2-7H3,(H,45,46)(H,47,48);2H,1H3/b23-16+,24-17+,30-16-,31-17-,32-18-,33-18-,34-19-,35-19-;/t38-,41-;/m0./s1
• InChIKey: IRUVWMRRJHDCRP-RLEMGBLLSA-N
• XLogP: 6.84
• TPSA: 191.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.83
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol?

The IUPAC name of 3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol (CID 122198773) is 3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol.

What is the SMILES notation for 3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol?

The canonical SMILES for 3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol is C=Cc1c(C)c2cc3cc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.CO.

What is the InChIKey of 3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol?

The InChIKey is IRUVWMRRJHDCRP-RLEMGBLLSA-N. The full InChI is InChI=1S/C41H41N3O8.CH4O/c1-8-25-20(2)30-16-23-15-24(41(5)29(23)12-9-28(39(49)51-6)38(41)40(50)52-7)17-31-21(3)26(10-13-36(45)46)34(43-31)19-35-27(11-14-37(47)48)22(4)32(44-35)18-33(25)42-30;1-2/h8-9,12,15-19,38,42-43H,1,10-11,13-14H2,2-7H3,(H,45,46)(H,47,48);2H,1H3/b23-16+,24-17+,30-16-,31-17-,32-18-,33-18-,34-19-,35-19-;/t38-,41-;/m0./s1.

What are the key properties of 3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol?

3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol has a molecular weight of 735.83 g/mol, XLogP of 6.84, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(23S,24S)-9-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21-dodecaen-5-yl]propanoic acid;methanol is sourced from PubChem (CID 122198773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).