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

C67H120N12O15 — CID 123642865

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

4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20R,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl N,N-dimethylcarbamate (PubChem CID 123642865) has the molecular formula C67H120N12O15 and a molecular weight of 1333.77 g/mol. Its IUPAC name is 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20R,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20R,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl N,N-dimethylcarbamate
• PubChem CID: 123642865
• Molecular Formula: C67H120N12O15
• Molecular Weight: 1333.77 g/mol
• Exact Mass: 1332.90
• IUPAC Name: 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20R,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl N,N-dimethylcarbamate
• SMILES: CC=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)OCCCCOC(=O)N(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/C67H120N12O15/c1-26-28-31-43(13)56(81)55-60(85)70-47(27-2)62(87)73(19)37-51(80)77(23)54(46(16)93-32-29-30-33-94-67(92)72(17)18)59(84)71-52(41(9)10)65(90)74(20)48(34-38(3)4)58(83)68-44(14)57(82)69-45(15)61(86)75(21)49(35-39(5)6)63(88)76(22)50(36-40(7)8)64(89)78(24)53(42(11)12)66(91)79(55)25/h26,28,38-50,52-56,81H,27,29-37H2,1-25H3,(H,68,83)(H,69,82)(H,70,85)(H,71,84)/t43-,44+,45-,46-,47+,48+,49+,50-,52+,53+,54+,55+,56-/m1/s1
• InChIKey: KZPQDMOOSXRCRO-ZWLVAQHJSA-N
• XLogP: 3.11
• TPSA: 317.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1333.77
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20R,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl N,N-dimethylcarbamate (CID 123642865) is 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20R,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl N,N-dimethylcarbamate.

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

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

The InChIKey is KZPQDMOOSXRCRO-ZWLVAQHJSA-N. The full InChI is InChI=1S/C67H120N12O15/c1-26-28-31-43(13)56(81)55-60(85)70-47(27-2)62(87)73(19)37-51(80)77(23)54(46(16)93-32-29-30-33-94-67(92)72(17)18)59(84)71-52(41(9)10)65(90)74(20)48(34-38(3)4)58(83)68-44(14)57(82)69-45(15)61(86)75(21)49(35-39(5)6)63(88)76(22)50(36-40(7)8)64(89)78(24)53(42(11)12)66(91)79(55)25/h26,28,38-50,52-56,81H,27,29-37H2,1-25H3,(H,68,83)(H,69,82)(H,70,85)(H,71,84)/t43-,44+,45-,46-,47+,48+,49+,50-,52+,53+,54+,55+,56-/m1/s1.

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

4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20R,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl N,N-dimethylcarbamate has a molecular weight of 1333.77 g/mol, XLogP of 3.11, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20R,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl N,N-dimethylcarbamate is sourced from PubChem (CID 123642865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).