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

C53H93N7O13 — CID 139588718

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

3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-25-(9,11-dimethyltridecyl)-12-methyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (PubChem CID 139588718) has the molecular formula C53H93N7O13 and a molecular weight of 1036.36 g/mol. Its IUPAC name is 3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-25-(9,11-dimethyltridecyl)-12-methyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-25-(9,11-dimethyltridecyl)-12-methyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• PubChem CID: 139588718
• Molecular Formula: C53H93N7O13
• Molecular Weight: 1036.36 g/mol
• Exact Mass: 1035.68
• IUPAC Name: 3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-25-(9,11-dimethyltridecyl)-12-methyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• SMILES: CCC(C)CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)O1
• InChI: InChI=1S/C53H93N7O13/c1-13-34(10)27-35(11)20-18-16-14-15-17-19-21-37-28-43(61)55-38(22-23-44(62)63)48(67)60-46(33(8)9)52(71)58-39(24-30(2)3)49(68)54-36(12)47(66)56-41(29-45(64)65)51(70)57-40(25-31(4)5)50(69)59-42(26-32(6)7)53(72)73-37/h30-42,46H,13-29H2,1-12H3,(H,54,68)(H,55,61)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,62,63)(H,64,65)/t34?,35?,36-,37+,38-,39-,40-,41+,42+,46+/m0/s1
• InChIKey: LFRPJDOOHUTCTH-BCSIHVRTSA-N
• XLogP: 5.04
• TPSA: 304.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1036.36
LogP ≤ 5	5.04
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-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-25-(9,11-dimethyltridecyl)-12-methyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The IUPAC name of 3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-25-(9,11-dimethyltridecyl)-12-methyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (CID 139588718) is 3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-25-(9,11-dimethyltridecyl)-12-methyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

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

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

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

The InChIKey is LFRPJDOOHUTCTH-BCSIHVRTSA-N. The full InChI is InChI=1S/C53H93N7O13/c1-13-34(10)27-35(11)20-18-16-14-15-17-19-21-37-28-43(61)55-38(22-23-44(62)63)48(67)60-46(33(8)9)52(71)58-39(24-30(2)3)49(68)54-36(12)47(66)56-41(29-45(64)65)51(70)57-40(25-31(4)5)50(69)59-42(26-32(6)7)53(72)73-37/h30-42,46H,13-29H2,1-12H3,(H,54,68)(H,55,61)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,62,63)(H,64,65)/t34?,35?,36-,37+,38-,39-,40-,41+,42+,46+/m0/s1.

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

3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-25-(9,11-dimethyltridecyl)-12-methyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid has a molecular weight of 1036.36 g/mol, XLogP of 5.04, 24 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,9R,12S,15S,18R,21S,25R)-9-(carboxymethyl)-25-(9,11-dimethyltridecyl)-12-methyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is sourced from PubChem (CID 139588718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).