methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate

C67H119N11O15S — CID 140700631

About methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate

methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate (PubChem CID 140700631) has the molecular formula C67H119N11O15S and a molecular weight of 1350.82 g/mol. Its IUPAC name is methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate
• PubChem CID: 140700631
• Molecular Formula: C67H119N11O15S
• Molecular Weight: 1350.82 g/mol
• Exact Mass: 1349.86
• IUPAC Name: methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N(C)[C@@H](CC)C(=O)N(C)[C@H](CSCC(=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/c1-27-29-30-42(13)55(80)54-66(91)71(18)45(28-2)60(85)76(23)50(35-94-36-51(79)93-26)63(88)75(22)49(34-67(16,17)92)58(83)70-52(40(9)10)64(89)72(19)46(31-37(3)4)57(82)68-43(14)56(81)69-44(15)59(84)73(20)47(32-38(5)6)61(86)74(21)48(33-39(7)8)62(87)77(24)53(41(11)12)65(90)78(54)25/h27,29,37-50,52-55,80,92H,28,30-36H2,1-26H3,(H,68,82)(H,69,81)(H,70,83)/b29-27+/t42-,43+,44-,45+,46+,47+,48+,49+,50-,52+,53+,54+,55-/m1/s1
• InChIKey: SVQLTAJMXHOVIS-XKCZPXSZSA-N
• XLogP: 3.00
• TPSA: 316.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1350.82
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate?

The IUPAC name of methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate (CID 140700631) is methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate.

What is the SMILES notation for methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate?

The canonical SMILES for methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N(C)[C@@H](CC)C(=O)N(C)[C@H](CSCC(=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 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate?

The InChIKey is SVQLTAJMXHOVIS-XKCZPXSZSA-N. The full InChI is InChI=1S/C67H119N11O15S/c1-27-29-30-42(13)55(80)54-66(91)71(18)45(28-2)60(85)76(23)50(35-94-36-51(79)93-26)63(88)75(22)49(34-67(16,17)92)58(83)70-52(40(9)10)64(89)72(19)46(31-37(3)4)57(82)68-43(14)56(81)69-44(15)59(84)73(20)47(32-38(5)6)61(86)74(21)48(33-39(7)8)62(87)77(24)53(41(11)12)65(90)78(54)25/h27,29,37-50,52-55,80,92H,28,30-36H2,1-26H3,(H,68,82)(H,69,81)(H,70,83)/b29-27+/t42-,43+,44-,45+,46+,47+,48+,49+,50-,52+,53+,54+,55-/m1/s1.

What are the key properties of methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate?

methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate has a molecular weight of 1350.82 g/mol, XLogP of 3.00, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(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)-1,4,10,14,17,19,22,25,28,31-decamethyl-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]acetate is sourced from PubChem (CID 140700631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).