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

C51H89N7O13 — CID 10260417

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

3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (PubChem CID 10260417) has the molecular formula C51H89N7O13 and a molecular weight of 1008.31 g/mol. Its IUPAC name is 3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• PubChem CID: 10260417
• Molecular Formula: C51H89N7O13
• Molecular Weight: 1008.31 g/mol
• Exact Mass: 1007.65
• IUPAC Name: 3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-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)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)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/C51H89N7O13/c1-28(2)18-16-14-13-15-17-19-34-26-41(59)52-35(20-21-42(60)61)45(64)53-36(22-29(3)4)46(65)55-38(24-31(7)8)49(68)58-44(33(11)12)50(69)56-39(27-43(62)63)48(67)54-37(23-30(5)6)47(66)57-40(25-32(9)10)51(70)71-34/h28-40,44H,13-27H2,1-12H3,(H,52,59)(H,53,64)(H,54,67)(H,55,65)(H,56,69)(H,57,66)(H,58,68)(H,60,61)(H,62,63)/t34?,35-,36-,37+,38+,39-,40-,44-/m0/s1
• InChIKey: PBEDWPIWZYHNPL-DFCPTJIBSA-N
• XLogP: 4.26
• TPSA: 304.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.31
LogP ≤ 5	4.26
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-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The IUPAC name of 3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (CID 10260417) is 3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

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

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

The InChIKey is PBEDWPIWZYHNPL-DFCPTJIBSA-N. The full InChI is InChI=1S/C51H89N7O13/c1-28(2)18-16-14-13-15-17-19-34-26-41(59)52-35(20-21-42(60)61)45(64)53-36(22-29(3)4)46(65)55-38(24-31(7)8)49(68)58-44(33(11)12)50(69)56-39(27-43(62)63)48(67)54-37(23-30(5)6)47(66)57-40(25-32(9)10)51(70)71-34/h28-40,44H,13-27H2,1-12H3,(H,52,59)(H,53,64)(H,54,67)(H,55,65)(H,56,69)(H,57,66)(H,58,68)(H,60,61)(H,62,63)/t34?,35-,36-,37+,38+,39-,40-,44-/m0/s1.

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

3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid has a molecular weight of 1008.31 g/mol, XLogP of 4.26, 22 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is sourced from PubChem (CID 10260417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).