[(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium

C65H119N12O12+ — CID 71521612

About [(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium

[(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium (PubChem CID 71521612) has the molecular formula C65H119N12O12+ and a molecular weight of 1260.74 g/mol. Its IUPAC name is [(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium
• PubChem CID: 71521612
• Molecular Formula: C65H119N12O12+
• Molecular Weight: 1260.74 g/mol
• Exact Mass: 1259.91
• IUPAC Name: [(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium
• SMILES: CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C[N+](C)(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C65H118N12O12/c1-27-46-61(85)70(17)36-51(78)71(18)47(32-37(2)3)58(82)69-52(41(10)11)64(88)72(19)48(33-38(4)5)57(81)66-44(15)56(80)67-45(16)60(84)73(20)49(34-39(6)7)62(86)74(21)50(35-40(8)9)63(87)75(22)53(42(12)13)65(89)76(23)54(59(83)68-46)55(79)43(14)30-28-29-31-77(24,25)26/h28-29,37-50,52-55,79H,27,30-36H2,1-26H3,(H3-,66,67,68,69,80,81,82,83)/p+1/b29-28+/t43-,44+,45-,46+,47+,48+,49+,50+,52+,53+,54+,55-/m1/s1
• InChIKey: CAHBRSXMHXMOHV-XRECGFMRSA-O
• XLogP: 2.96
• TPSA: 278.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.74
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium?

The IUPAC name of [(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium (CID 71521612) is [(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium.

What is the SMILES notation for [(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium?

The canonical SMILES for [(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium is CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C[N+](C)(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of [(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium?

The InChIKey is CAHBRSXMHXMOHV-XRECGFMRSA-O. The full InChI is InChI=1S/C65H118N12O12/c1-27-46-61(85)70(17)36-51(78)71(18)47(32-37(2)3)58(82)69-52(41(10)11)64(88)72(19)48(33-38(4)5)57(81)66-44(15)56(80)67-45(16)60(84)73(20)49(34-39(6)7)62(86)74(21)50(35-40(8)9)63(87)75(22)53(42(12)13)65(89)76(23)54(59(83)68-46)55(79)43(14)30-28-29-31-77(24,25)26/h28-29,37-50,52-55,79H,27,30-36H2,1-26H3,(H3-,66,67,68,69,80,81,82,83)/p+1/b29-28+/t43-,44+,45-,46+,47+,48+,49+,50+,52+,53+,54+,55-/m1/s1.

What are the key properties of [(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium?

[(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium has a molecular weight of 1260.74 g/mol, XLogP of 2.96, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-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]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium is sourced from PubChem (CID 71521612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).