3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

C52H91N7O13 — CID 139584283

About 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (PubChem CID 139584283) has the molecular formula C52H91N7O13 and a molecular weight of 1022.34 g/mol. Its IUPAC name is 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• PubChem CID: 139584283
• Molecular Formula: C52H91N7O13
• Molecular Weight: 1022.34 g/mol
• Exact Mass: 1021.67
• IUPAC Name: 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• SMILES: CC(C)CCCCCCCC1CC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O1
• InChI: InChI=1S/C52H91N7O13/c1-29(2)18-16-14-13-15-17-19-35-27-43(60)53-36(20-21-44(61)62)46(65)54-37(22-30(3)4)47(66)55-38(23-31(5)6)48(67)56-39(24-32(7)8)49(68)58-41(28-45(63)64)51(70)57-40(25-33(9)10)50(69)59-42(26-34(11)12)52(71)72-35/h29-42H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,66)(H,56,67)(H,57,70)(H,58,68)(H,59,69)(H,61,62)(H,63,64)/t35?,36-,37+,38?,39+,40?,41+,42?/m1/s1
• InChIKey: QFZINZVLKJMTRW-PTCXZMPQSA-N
• XLogP: 4.65
• TPSA: 304.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.34
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The IUPAC name of 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (CID 139584283) is 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

What is the SMILES notation for 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The canonical SMILES for 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is CC(C)CCCCCCCC1CC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O1.

What is the InChIKey of 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The InChIKey is QFZINZVLKJMTRW-PTCXZMPQSA-N. The full InChI is InChI=1S/C52H91N7O13/c1-29(2)18-16-14-13-15-17-19-35-27-43(60)53-36(20-21-44(61)62)46(65)54-37(22-30(3)4)47(66)55-38(23-31(5)6)48(67)56-39(24-32(7)8)49(68)58-41(28-45(63)64)51(70)57-40(25-33(9)10)50(69)59-42(26-34(11)12)52(71)72-35/h29-42H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,66)(H,56,67)(H,57,70)(H,58,68)(H,59,69)(H,61,62)(H,63,64)/t35?,36-,37+,38?,39+,40?,41+,42?/m1/s1.

What are the key properties of 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid has a molecular weight of 1022.34 g/mol, XLogP of 4.65, 23 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is sourced from PubChem (CID 139584283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).