8-[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]-8-hydroxy-7-methyloct-4-enoic acid

C64H113N11O14 — CID 76835004

About 8-[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]-8-hydroxy-7-methyloct-4-enoic acid

8-[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]-8-hydroxy-7-methyloct-4-enoic acid (PubChem CID 76835004) has the molecular formula C64H113N11O14 and a molecular weight of 1260.67 g/mol. Its IUPAC name is 8-[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]-8-hydroxy-7-methyloct-4-enoic acid.

Molecular Properties

• Compound Name: 8-[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]-8-hydroxy-7-methyloct-4-enoic acid
• PubChem CID: 76835004
• Molecular Formula: C64H113N11O14
• Molecular Weight: 1260.67 g/mol
• Exact Mass: 1259.85
• IUPAC Name: 8-[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]-8-hydroxy-7-methyloct-4-enoic acid
• SMILES: CCC1NC(=O)C(C(O)C(C)CC=CCCC(=O)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/C64H113N11O14/c1-24-44-60(85)69(17)34-49(76)70(18)45(30-35(2)3)57(82)68-51(39(10)11)63(88)71(19)46(31-36(4)5)56(81)65-42(15)55(80)66-43(16)59(84)72(20)47(32-37(6)7)61(86)73(21)48(33-38(8)9)62(87)74(22)52(40(12)13)64(89)75(23)53(58(83)67-44)54(79)41(14)28-26-25-27-29-50(77)78/h25-26,35-48,51-54,79H,24,27-34H2,1-23H3,(H,65,81)(H,66,80)(H,67,83)(H,68,82)(H,77,78)
• InChIKey: VFIRKJIZHYBIKJ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 316.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.67
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[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]-8-hydroxy-7-methyloct-4-enoic acid?

The IUPAC name of 8-[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]-8-hydroxy-7-methyloct-4-enoic acid (CID 76835004) is 8-[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]-8-hydroxy-7-methyloct-4-enoic acid.

What is the SMILES notation for 8-[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]-8-hydroxy-7-methyloct-4-enoic acid?

The canonical SMILES for 8-[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]-8-hydroxy-7-methyloct-4-enoic acid is CCC1NC(=O)C(C(O)C(C)CC=CCCC(=O)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 8-[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]-8-hydroxy-7-methyloct-4-enoic acid?

The InChIKey is VFIRKJIZHYBIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H113N11O14/c1-24-44-60(85)69(17)34-49(76)70(18)45(30-35(2)3)57(82)68-51(39(10)11)63(88)71(19)46(31-36(4)5)56(81)65-42(15)55(80)66-43(16)59(84)72(20)47(32-37(6)7)61(86)73(21)48(33-38(8)9)62(87)74(22)52(40(12)13)64(89)75(23)53(58(83)67-44)54(79)41(14)28-26-25-27-29-50(77)78/h25-26,35-48,51-54,79H,24,27-34H2,1-23H3,(H,65,81)(H,66,80)(H,67,83)(H,68,82)(H,77,78).

What are the key properties of 8-[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]-8-hydroxy-7-methyloct-4-enoic acid?

8-[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]-8-hydroxy-7-methyloct-4-enoic acid has a molecular weight of 1260.67 g/mol, XLogP of 3.11, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[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]-8-hydroxy-7-methyloct-4-enoic acid is sourced from PubChem (CID 76835004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).