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

C55H98N6O13 — CID 160634607

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

3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,13,16,19,22-hexazacyclopentacos-21-yl]propanoic acid;methane (PubChem CID 160634607) has the molecular formula C55H98N6O13 and a molecular weight of 1051.42 g/mol. Its IUPAC name is 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,13,16,19,22-hexazacyclopentacos-21-yl]propanoic acid;methane.

Molecular Properties

• Compound Name: 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,13,16,19,22-hexazacyclopentacos-21-yl]propanoic acid;methane
• PubChem CID: 160634607
• Molecular Formula: C55H98N6O13
• Molecular Weight: 1051.42 g/mol
• Exact Mass: 1050.72
• IUPAC Name: 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,13,16,19,22-hexazacyclopentacos-21-yl]propanoic acid;methane
• SMILES: C.CC(C)CCCCCCCCC[C@@H]1CC(=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)C[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/C54H94N6O13.CH4/c1-31(2)20-18-16-14-13-15-17-19-21-38-30-45(62)55-39(22-23-46(63)64)50(68)57-41(25-33(5)6)51(69)58-42(26-34(7)8)53(71)60-48(36(11)12)44(61)28-37(29-47(65)66)49(67)56-40(24-32(3)4)52(70)59-43(27-35(9)10)54(72)73-38;/h31-43,48H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,63,64)(H,65,66);1H4/t37-,38+,39-,40+,41-,42+,43-,48-;/m0./s1
• InChIKey: RIJINWQZLBXRSI-BPDLMXJOSA-N
• XLogP: 6.77
• TPSA: 292.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1051.42
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	8
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,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,13,16,19,22-hexazacyclopentacos-21-yl]propanoic acid;methane?

The IUPAC name of 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,13,16,19,22-hexazacyclopentacos-21-yl]propanoic acid;methane (CID 160634607) is 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,13,16,19,22-hexazacyclopentacos-21-yl]propanoic acid;methane.

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

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

The InChIKey is RIJINWQZLBXRSI-BPDLMXJOSA-N. The full InChI is InChI=1S/C54H94N6O13.CH4/c1-31(2)20-18-16-14-13-15-17-19-21-38-30-45(62)55-39(22-23-46(63)64)50(68)57-41(25-33(5)6)51(69)58-42(26-34(7)8)53(71)60-48(36(11)12)44(61)28-37(29-47(65)66)49(67)56-40(24-32(3)4)52(70)59-43(27-35(9)10)54(72)73-38;/h31-43,48H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,63,64)(H,65,66);1H4/t37-,38+,39-,40+,41-,42+,43-,48-;/m0./s1.

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

3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,13,16,19,22-hexazacyclopentacos-21-yl]propanoic acid;methane has a molecular weight of 1051.42 g/mol, XLogP of 6.77, 24 rotatable bonds, 8 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,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,13,16,19,22-hexazacyclopentacos-21-yl]propanoic acid;methane is sourced from PubChem (CID 160634607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).