diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate

C73H127N11O17 — CID 140613734

About diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate

diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate (PubChem CID 140613734) has the molecular formula C73H127N11O17 and a molecular weight of 1430.88 g/mol. Its IUPAC name is diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate
• PubChem CID: 140613734
• Molecular Formula: C73H127N11O17
• Molecular Weight: 1430.88 g/mol
• Exact Mass: 1429.94
• IUPAC Name: diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate
• SMILES: C=CCOC(C)(C)C[C@H]1C(=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)N(C)[C@@H]([C@H](O)[C@H](C)C/C=C/C)C(=O)N[C@@H](CC)C(=O)N(C)C(CC(C(=O)OCC)C(=O)OCC)C(=O)N1C
• InChI: InChI=1S/C73H127N11O17/c1-28-33-34-46(16)59(85)58-63(89)76-50(30-3)65(91)80(23)54(39-49(71(97)99-31-4)72(98)100-32-5)67(93)82(25)55(40-73(19,20)101-35-29-2)62(88)77-56(44(12)13)69(95)78(21)51(36-41(6)7)61(87)74-47(17)60(86)75-48(18)64(90)79(22)52(37-42(8)9)66(92)81(24)53(38-43(10)11)68(94)83(26)57(45(14)15)70(96)84(58)27/h28-29,33,41-59,85H,2,30-32,34-40H2,1,3-27H3,(H,74,87)(H,75,86)(H,76,89)(H,77,88)/b33-28+/t46-,47+,48-,50+,51+,52+,53+,54?,55+,56+,57+,58+,59-/m1/s1
• InChIKey: WOSQLMYVAOINJA-ZCBMWAMMSA-N
• XLogP: 4.10
• TPSA: 340.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1430.88
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate?

The IUPAC name of diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate (CID 140613734) is diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate.

What is the SMILES notation for diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate?

The canonical SMILES for diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate is C=CCOC(C)(C)C[C@H]1C(=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)N(C)[C@@H]([C@H](O)[C@H](C)C/C=C/C)C(=O)N[C@@H](CC)C(=O)N(C)C(CC(C(=O)OCC)C(=O)OCC)C(=O)N1C.

What is the InChIKey of diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate?

The InChIKey is WOSQLMYVAOINJA-ZCBMWAMMSA-N. The full InChI is InChI=1S/C73H127N11O17/c1-28-33-34-46(16)59(85)58-63(89)76-50(30-3)65(91)80(23)54(39-49(71(97)99-31-4)72(98)100-32-5)67(93)82(25)55(40-73(19,20)101-35-29-2)62(88)77-56(44(12)13)69(95)78(21)51(36-41(6)7)61(87)74-47(17)60(86)75-48(18)64(90)79(22)52(37-42(8)9)66(92)81(24)53(38-43(10)11)68(94)83(26)57(45(14)15)70(96)84(58)27/h28-29,33,41-59,85H,2,30-32,34-40H2,1,3-27H3,(H,74,87)(H,75,86)(H,76,89)(H,77,88)/b33-28+/t46-,47+,48-,50+,51+,52+,53+,54?,55+,56+,57+,58+,59-/m1/s1.

What are the key properties of diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate?

diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate has a molecular weight of 1430.88 g/mol, XLogP of 4.10, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5-(2-methyl-2-prop-2-enoxypropyl)-11,20,23-tris(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-undecazacyclotritriacont-2-yl]methyl]propanedioate is sourced from PubChem (CID 140613734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).