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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C74H132N12O17 — CID 123844510

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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 123844510) has the molecular formula C74H132N12O17 and a molecular weight of 1461.94 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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 123844510
• Molecular Formula: C74H132N12O17
• Molecular Weight: 1461.94 g/mol
• Exact Mass: 1460.98
• 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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• 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)[C@H](NC(=O)OC(C)(C)C)C(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/C74H132N12O17/c1-29-31-34-47(15)61(88)60-65(92)77-51(30-2)67(94)80(22)40-55(87)84(26)59(50(18)101-35-32-33-36-102-72(99)57(45(11)12)79-73(100)103-74(19,20)21)64(91)78-56(44(9)10)70(97)81(23)52(37-41(3)4)63(90)75-48(16)62(89)76-49(17)66(93)82(24)53(38-42(5)6)68(95)83(25)54(39-43(7)8)69(96)85(27)58(46(13)14)71(98)86(60)28/h29,31,41-54,56-61,88H,30,32-40H2,1-28H3,(H,75,90)(H,76,89)(H,77,92)(H,78,91)(H,79,100)/t47-,48+,49-,50-,51+,52+,53+,54-,56+,57-,58+,59+,60+,61-/m1/s1
• InChIKey: TVRGPBJLKHRWMN-FWCCGXKYSA-N
• XLogP: 4.50
• TPSA: 352.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.94
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 123844510) 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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate 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)[C@H](NC(=O)OC(C)(C)C)C(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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is TVRGPBJLKHRWMN-FWCCGXKYSA-N. The full InChI is InChI=1S/C74H132N12O17/c1-29-31-34-47(15)61(88)60-65(92)77-51(30-2)67(94)80(22)40-55(87)84(26)59(50(18)101-35-32-33-36-102-72(99)57(45(11)12)79-73(100)103-74(19,20)21)64(91)78-56(44(9)10)70(97)81(23)52(37-41(3)4)63(90)75-48(16)62(89)76-49(17)66(93)82(24)53(38-42(5)6)68(95)83(25)54(39-43(7)8)69(96)85(27)58(46(13)14)71(98)86(60)28/h29,31,41-54,56-61,88H,30,32-40H2,1-28H3,(H,75,90)(H,76,89)(H,77,92)(H,78,91)(H,79,100)/t47-,48+,49-,50-,51+,52+,53+,54-,56+,57-,58+,59+,60+,61-/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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 1461.94 g/mol, XLogP of 4.50, 23 rotatable bonds, 6 hydrogen bond donors, and 17 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 (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 123844510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).