methyl 3-[[(2R,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]propanoate

C67H119N11O15S — CID 140613718

About methyl 3-[[(2R,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]propanoate

methyl 3-[[(2R,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]propanoate (PubChem CID 140613718) has the molecular formula C67H119N11O15S and a molecular weight of 1350.82 g/mol. Its IUPAC name is methyl 3-[[(2R,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]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(2R,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]propanoate
• PubChem CID: 140613718
• Molecular Formula: C67H119N11O15S
• Molecular Weight: 1350.82 g/mol
• Exact Mass: 1349.86
• IUPAC Name: methyl 3-[[(2R,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]propanoate
• 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](CSCCC(=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/C67H119N11O15S/c1-26-28-29-42(13)55(80)54-59(84)70-45(27-2)61(86)76(22)50(36-94-31-30-51(79)93-25)64(89)75(21)49(35-67(16,17)92)58(83)71-52(40(9)10)65(90)72(18)46(32-37(3)4)57(82)68-43(14)56(81)69-44(15)60(85)73(19)47(33-38(5)6)62(87)74(20)48(34-39(7)8)63(88)77(23)53(41(11)12)66(91)78(54)24/h26,28,37-50,52-55,80,92H,27,29-36H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/b28-26+/t42-,43+,44-,45+,46+,47+,48+,49+,50+,52+,53+,54+,55-/m1/s1
• InChIKey: FPCZSQJLJXNKPX-JGGOLVHZSA-N
• XLogP: 3.05
• TPSA: 325.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.82
LogP ≤ 5	3.05
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 3-[[(2R,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]propanoate?

The IUPAC name of methyl 3-[[(2R,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]propanoate (CID 140613718) is methyl 3-[[(2R,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]propanoate.

What is the SMILES notation for methyl 3-[[(2R,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]propanoate?

The canonical SMILES for methyl 3-[[(2R,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]propanoate 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](CSCCC(=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 3-[[(2R,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]propanoate?

The InChIKey is FPCZSQJLJXNKPX-JGGOLVHZSA-N. The full InChI is InChI=1S/C67H119N11O15S/c1-26-28-29-42(13)55(80)54-59(84)70-45(27-2)61(86)76(22)50(36-94-31-30-51(79)93-25)64(89)75(21)49(35-67(16,17)92)58(83)71-52(40(9)10)65(90)72(18)46(32-37(3)4)57(82)68-43(14)56(81)69-44(15)60(85)73(19)47(33-38(5)6)62(87)74(20)48(34-39(7)8)63(88)77(23)53(41(11)12)66(91)78(54)24/h26,28,37-50,52-55,80,92H,27,29-36H2,1-25H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/b28-26+/t42-,43+,44-,45+,46+,47+,48+,49+,50+,52+,53+,54+,55-/m1/s1.

What are the key properties of methyl 3-[[(2R,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]propanoate?

methyl 3-[[(2R,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]propanoate has a molecular weight of 1350.82 g/mol, XLogP of 3.05, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2R,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]propanoate is sourced from PubChem (CID 140613718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).