2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid

C60H72N14O12 — CID 10898500

About 2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid

2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid (PubChem CID 10898500) has the molecular formula C60H72N14O12 and a molecular weight of 1181.32 g/mol. Its IUPAC name is 2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid
• PubChem CID: 10898500
• Molecular Formula: C60H72N14O12
• Molecular Weight: 1181.32 g/mol
• Exact Mass: 1180.55
• IUPAC Name: 2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid
• SMILES: O=C(O)CN1CCN2CCN(CC(=O)O)Cc3ccc(nc3)-c3ccc(cn3)CN(CC(=O)O)CCN(CCN(CC(=O)O)Cc3ccc(nc3)-c3ccc(cn3)C1)CCN(CC(=O)O)Cc1ccc(nc1)-c1ccc(cn1)CN(CC(=O)O)CC2
• InChI: InChI=1S/C60H72N14O12/c75-55(76)37-69-19-13-67-14-20-71(39-57(79)80)33-45-3-9-51(63-27-45)53-11-5-47(29-65-53)35-73(41-59(83)84)23-17-68(16-22-70(38-56(77)78)32-44-2-8-50(62-26-44)49-7-1-43(31-69)25-61-49)18-24-74(42-60(85)86)36-48-6-12-54(66-30-48)52-10-4-46(28-64-52)34-72(21-15-67)40-58(81)82/h1-12,25-30H,13-24,31-42H2,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)
• InChIKey: YWMMNGUWTCLMJR-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 327.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.32
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid?

The IUPAC name of 2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid (CID 10898500) is 2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid.

What is the SMILES notation for 2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid?

The canonical SMILES for 2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid is O=C(O)CN1CCN2CCN(CC(=O)O)Cc3ccc(nc3)-c3ccc(cn3)CN(CC(=O)O)CCN(CCN(CC(=O)O)Cc3ccc(nc3)-c3ccc(cn3)C1)CCN(CC(=O)O)Cc1ccc(nc1)-c1ccc(cn1)CN(CC(=O)O)CC2.

What is the InChIKey of 2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid?

The InChIKey is YWMMNGUWTCLMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N14O12/c75-55(76)37-69-19-13-67-14-20-71(39-57(79)80)33-45-3-9-51(63-27-45)53-11-5-47(29-65-53)35-73(41-59(83)84)23-17-68(16-22-70(38-56(77)78)32-44-2-8-50(62-26-44)49-7-1-43(31-69)25-61-49)18-24-74(42-60(85)86)36-48-6-12-54(66-30-48)52-10-4-46(28-64-52)34-72(21-15-67)40-58(81)82/h1-12,25-30H,13-24,31-42H2,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86).

What are the key properties of 2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid?

2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid has a molecular weight of 1181.32 g/mol, XLogP of 2.41, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15,21,32,37,48-pentakis(carboxymethyl)-1,4,8,11,15,18,21,25,28,32,37,41,44,48-tetradecazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-6,8,10,12,23,25,27,29,39,41,43,45,51,53,55,57,59,61-octadecaen-4-yl]acetic acid is sourced from PubChem (CID 10898500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).