methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate

C64H113N11O14 — CID 123892916

About methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate

methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate (PubChem CID 123892916) has the molecular formula C64H113N11O14 and a molecular weight of 1260.67 g/mol. Its IUPAC name is methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate
• PubChem CID: 123892916
• Molecular Formula: C64H113N11O14
• Molecular Weight: 1260.67 g/mol
• Exact Mass: 1259.85
• IUPAC Name: methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate
• SMILES: CC=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)C(C(=O)OC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C64H113N11O14/c1-26-28-29-40(15)52(76)50-56(80)67-43(27-2)58(82)75(24)51(64(88)89-25)63(87)70(19)45(31-35(5)6)55(79)68-48(38(11)12)61(85)69(18)44(30-34(3)4)54(78)65-41(16)53(77)66-42(17)57(81)71(20)46(32-36(7)8)59(83)72(21)47(33-37(9)10)60(84)73(22)49(39(13)14)62(86)74(50)23/h26,28,34-52,76H,27,29-33H2,1-25H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/t40-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51?,52-/m1/s1
• InChIKey: GRYIAWDLGKGXFO-CRBDAQMUSA-N
• XLogP: 2.81
• TPSA: 305.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.67
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate?

The IUPAC name of methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate (CID 123892916) is methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate.

What is the SMILES notation for methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate?

The canonical SMILES for methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate is CC=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)C(C(=O)OC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate?

The InChIKey is GRYIAWDLGKGXFO-CRBDAQMUSA-N. The full InChI is InChI=1S/C64H113N11O14/c1-26-28-29-40(15)52(76)50-56(80)67-43(27-2)58(82)75(24)51(64(88)89-25)63(87)70(19)45(31-35(5)6)55(79)68-48(38(11)12)61(85)69(18)44(30-34(3)4)54(78)65-41(16)53(77)66-42(17)57(81)71(20)46(32-36(7)8)59(83)72(21)47(33-37(9)10)60(84)73(22)49(39(13)14)62(86)74(50)23/h26,28,34-52,76H,27,29-33H2,1-25H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79)/t40-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51?,52-/m1/s1.

What are the key properties of methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate?

methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate has a molecular weight of 1260.67 g/mol, XLogP of 2.81, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2-carboxylate is sourced from PubChem (CID 123892916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).