methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate

C69H123N11O15S — CID 140700643

About methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate

methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate (PubChem CID 140700643) has the molecular formula C69H123N11O15S and a molecular weight of 1378.87 g/mol. Its IUPAC name is methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate
• PubChem CID: 140700643
• Molecular Formula: C69H123N11O15S
• Molecular Weight: 1378.87 g/mol
• Exact Mass: 1377.89
• IUPAC Name: methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCCC(=O)OC)C(=O)N(C)[C@@H](CC(C)(C)O)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/C69H123N11O15S/c1-26-28-31-44(13)57(82)56-61(86)72-47(27-2)63(88)78(22)52(38-96-33-30-29-32-53(81)95-25)66(91)77(21)51(37-69(16,17)94)60(85)73-54(42(9)10)67(92)74(18)48(34-39(3)4)59(84)70-45(14)58(83)71-46(15)62(87)75(19)49(35-40(5)6)64(89)76(20)50(36-41(7)8)65(90)79(23)55(43(11)12)68(93)80(56)24/h26,28,39-52,54-57,82,94H,27,29-38H2,1-25H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b28-26+/t44-,45+,46-,47+,48+,49+,50+,51+,52-,54+,55+,56+,57-/m1/s1
• InChIKey: DDIXIMLNLGDJTB-PMCBCEEZSA-N
• XLogP: 3.83
• TPSA: 325.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.87
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate?

The IUPAC name of methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate (CID 140700643) is methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate.

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

The canonical SMILES for methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCCC(=O)OC)C(=O)N(C)[C@@H](CC(C)(C)O)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 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate?

The InChIKey is DDIXIMLNLGDJTB-PMCBCEEZSA-N. The full InChI is InChI=1S/C69H123N11O15S/c1-26-28-31-44(13)57(82)56-61(86)72-47(27-2)63(88)78(22)52(38-96-33-30-29-32-53(81)95-25)66(91)77(21)51(37-69(16,17)94)60(85)73-54(42(9)10)67(92)74(18)48(34-39(3)4)59(84)70-45(14)58(83)71-46(15)62(87)75(19)49(35-40(5)6)64(89)76(20)50(36-41(7)8)65(90)79(23)55(43(11)12)68(93)80(56)24/h26,28,39-52,54-57,82,94H,27,29-38H2,1-25H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b28-26+/t44-,45+,46-,47+,48+,49+,50+,51+,52-,54+,55+,56+,57-/m1/s1.

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

methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate has a molecular weight of 1378.87 g/mol, XLogP of 3.83, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-5-(2-hydroxy-2-methylpropyl)-1,4,10,14,17,19,22,25,28-nonamethyl-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]methylsulfanyl]pentanoate is sourced from PubChem (CID 140700643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).