S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate

C66H117N11O14S — CID 91020498

About S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate

S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate (PubChem CID 91020498) has the molecular formula C66H117N11O14S and a molecular weight of 1320.79 g/mol. Its IUPAC name is S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate.

Molecular Properties

• Compound Name: S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate
• PubChem CID: 91020498
• Molecular Formula: C66H117N11O14S
• Molecular Weight: 1320.79 g/mol
• Exact Mass: 1319.85
• IUPAC Name: S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate
• SMILES: CC=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)OCCCCSC(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/C66H117N11O14S/c1-25-27-30-42(13)56(80)55-60(84)69-47(26-2)62(86)71(18)36-51(79)75(22)54(45(16)91-31-28-29-32-92-46(17)78)59(83)70-52(40(9)10)65(89)72(19)48(33-37(3)4)58(82)67-43(14)57(81)68-44(15)61(85)73(20)49(34-38(5)6)63(87)74(21)50(35-39(7)8)64(88)76(23)53(41(11)12)66(90)77(55)24/h25,27,37-45,47-50,52-56,80H,26,28-36H2,1-24H3,(H,67,82)(H,68,81)(H,69,84)(H,70,83)/t42-,43+,44-,45-,47+,48+,49+,50+,52+,53+,54+,55+,56-/m1/s1
• InChIKey: GOSQZICQUKFATK-UCVGETMSSA-N
• XLogP: 3.69
• TPSA: 305.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1320.79
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate?

The IUPAC name of S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate (CID 91020498) is S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate.

What is the SMILES notation for S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate?

The canonical SMILES for S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate is CC=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)OCCCCSC(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 S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate?

The InChIKey is GOSQZICQUKFATK-UCVGETMSSA-N. The full InChI is InChI=1S/C66H117N11O14S/c1-25-27-30-42(13)56(80)55-60(84)69-47(26-2)62(86)71(18)36-51(79)75(22)54(45(16)91-31-28-29-32-92-46(17)78)59(83)70-52(40(9)10)65(89)72(19)48(33-37(3)4)58(82)67-43(14)57(81)68-44(15)61(85)73(20)49(34-38(5)6)63(87)74(21)50(35-39(7)8)64(88)76(23)53(41(11)12)66(90)77(55)24/h25,27,37-45,47-50,52-56,80H,26,28-36H2,1-24H3,(H,67,82)(H,68,81)(H,69,84)(H,70,83)/t42-,43+,44-,45-,47+,48+,49+,50+,52+,53+,54+,55+,56-/m1/s1.

What are the key properties of S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate?

S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate has a molecular weight of 1320.79 g/mol, XLogP of 3.69, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S)-29-ethyl-26-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]butyl] ethanethioate is sourced from PubChem (CID 91020498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).