methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate

C73H121N9O14 — CID 159385011

About methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate

methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate (PubChem CID 159385011) has the molecular formula C73H121N9O14 and a molecular weight of 1348.82 g/mol. Its IUPAC name is methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate
• PubChem CID: 159385011
• Molecular Formula: C73H121N9O14
• Molecular Weight: 1348.82 g/mol
• Exact Mass: 1347.90
• IUPAC Name: methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H](CC)C(=O)N(C)C(Cc2ccc(C(=O)OC)cc2)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)C[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/C73H121N9O14/c1-26-28-29-47(15)63(85)62-59(84)40-51(27-2)67(89)79(21)57(39-50-30-32-52(33-31-50)73(95)96-25)69(91)76(18)54(35-42(5)6)65(87)75-60(45(11)12)71(93)77(19)53(34-41(3)4)64(86)74-49(17)58(83)38-48(16)66(88)78(20)55(36-43(7)8)68(90)80(22)56(37-44(9)10)70(92)81(23)61(46(13)14)72(94)82(62)24/h26,28,30-33,41-49,51,53-57,60-63,85H,27,29,34-40H2,1-25H3,(H,74,86)(H,75,87)/b28-26+/t47-,48+,49+,51-,53+,54+,55+,56+,57?,60+,61+,62-,63-/m1/s1
• InChIKey: LLJPYKJZFPXWPE-RVUXAKPFSA-N
• XLogP: 6.85
• TPSA: 281.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.82
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate (CID 159385011) is methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H](CC)C(=O)N(C)C(Cc2ccc(C(=O)OC)cc2)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)C[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 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate?

The InChIKey is LLJPYKJZFPXWPE-RVUXAKPFSA-N. The full InChI is InChI=1S/C73H121N9O14/c1-26-28-29-47(15)63(85)62-59(84)40-51(27-2)67(89)79(21)57(39-50-30-32-52(33-31-50)73(95)96-25)69(91)76(18)54(35-42(5)6)65(87)75-60(45(11)12)71(93)77(19)53(34-41(3)4)64(86)74-49(17)58(83)38-48(16)66(88)78(20)55(36-43(7)8)68(90)80(22)56(37-44(9)10)70(92)81(23)61(46(13)14)72(94)82(62)24/h26,28,30-33,41-49,51,53-57,60-63,85H,27,29,34-40H2,1-25H3,(H,74,86)(H,75,87)/b28-26+/t47-,48+,49+,51-,53+,54+,55+,56+,57?,60+,61+,62-,63-/m1/s1.

What are the key properties of methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate?

methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate has a molecular weight of 1348.82 g/mol, XLogP of 6.85, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32R)-32-ethyl-29-[(E,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)-1,4,7,10,13,19,22,25,28-nonazacyclotritriacont-2-yl]methyl]benzoate is sourced from PubChem (CID 159385011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).