4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal

C60H107N11O13 — CID 59810018

About 4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal

4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal (PubChem CID 59810018) has the molecular formula C60H107N11O13 and a molecular weight of 1190.58 g/mol. Its IUPAC name is 4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal.

Molecular Properties

• Compound Name: 4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal
• PubChem CID: 59810018
• Molecular Formula: C60H107N11O13
• Molecular Weight: 1190.58 g/mol
• Exact Mass: 1189.80
• IUPAC Name: 4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal
• SMILES: CCC1NC(=O)C(C(O)C(C)CC=O)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C60H107N11O13/c1-24-41-56(80)65(17)31-46(73)66(18)42(27-32(2)3)53(77)64-47(36(10)11)59(83)67(19)43(28-33(4)5)52(76)61-39(15)51(75)62-40(16)55(79)68(20)44(29-34(6)7)57(81)69(21)45(30-35(8)9)58(82)70(22)48(37(12)13)60(84)71(23)49(54(78)63-41)50(74)38(14)25-26-72/h26,32-45,47-50,74H,24-25,27-31H2,1-23H3,(H,61,76)(H,62,75)(H,63,78)(H,64,77)
• InChIKey: PTZSMPSMNRDNGC-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 295.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1190.58
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal?

The IUPAC name of 4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal (CID 59810018) is 4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal.

What is the SMILES notation for 4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal?

The canonical SMILES for 4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal is CCC1NC(=O)C(C(O)C(C)CC=O)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of 4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal?

The InChIKey is PTZSMPSMNRDNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H107N11O13/c1-24-41-56(80)65(17)31-46(73)66(18)42(27-32(2)3)53(77)64-47(36(10)11)59(83)67(19)43(28-33(4)5)52(76)61-39(15)51(75)62-40(16)55(79)68(20)44(29-34(6)7)57(81)69(21)45(30-35(8)9)58(82)70(22)48(37(12)13)60(84)71(23)49(54(78)63-41)50(74)38(14)25-26-72/h26,32-45,47-50,74H,24-25,27-31H2,1-23H3,(H,61,76)(H,62,75)(H,63,78)(H,64,77).

What are the key properties of 4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal?

4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal has a molecular weight of 1190.58 g/mol, XLogP of 1.89, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal is sourced from PubChem (CID 59810018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).