[(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate

C74H129N9O16S — CID 153028199

About [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate

[(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate (PubChem CID 153028199) has the molecular formula C74H129N9O16S and a molecular weight of 1432.96 g/mol. Its IUPAC name is [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate.

Molecular Properties

• Compound Name: [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate
• PubChem CID: 153028199
• Molecular Formula: C74H129N9O16S
• Molecular Weight: 1432.96 g/mol
• Exact Mass: 1431.93
• IUPAC Name: [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate
• SMILES: C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CCCN2CCOCC2)C(=O)N(C)C([C@H](C)CS(C)(=O)=O)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[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/C74H129N9O16S/c1-26-28-30-49(13)66(99-53(17)84)65-67(88)75-55(27-2)70(91)76(18)56(31-29-32-83-33-35-98-36-34-83)71(92)81(23)64(52(16)43-100(25,96)97)62(87)42-54(47(9)10)69(90)77(19)57(37-44(3)4)61(86)40-50(14)60(85)41-51(15)68(89)78(20)58(38-45(5)6)72(93)79(21)59(39-46(7)8)73(94)80(22)63(48(11)12)74(95)82(65)24/h26,28,44-52,54-59,63-66H,27,29-43H2,1-25H3,(H,75,88)/b28-26+/t49-,50-,51+,52-,54+,55+,56-,57+,58+,59+,63+,64?,65+,66-/m1/s1
• InChIKey: VDHAYSAVSLIIMA-UINOOXDLSA-N
• XLogP: 6.23
• TPSA: 295.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.96
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate?

The IUPAC name of [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate (CID 153028199) is [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate.

What is the SMILES notation for [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate?

The canonical SMILES for [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate is C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CCCN2CCOCC2)C(=O)N(C)C([C@H](C)CS(C)(=O)=O)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[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 [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate?

The InChIKey is VDHAYSAVSLIIMA-UINOOXDLSA-N. The full InChI is InChI=1S/C74H129N9O16S/c1-26-28-30-49(13)66(99-53(17)84)65-67(88)75-55(27-2)70(91)76(18)56(31-29-32-83-33-35-98-36-34-83)71(92)81(23)64(52(16)43-100(25,96)97)62(87)42-54(47(9)10)69(90)77(19)57(37-44(3)4)61(86)40-50(14)60(85)41-51(15)68(89)78(20)58(38-45(5)6)72(93)79(21)59(39-46(7)8)73(94)80(22)63(48(11)12)74(95)82(65)24/h26,28,44-52,54-59,63-66H,27,29-43H2,1-25H3,(H,75,88)/b28-26+/t49-,50-,51+,52-,54+,55+,56-,57+,58+,59+,63+,64?,65+,66-/m1/s1.

What are the key properties of [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate?

[(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate has a molecular weight of 1432.96 g/mol, XLogP of 6.23, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-11-yl]-2-methylhex-4-enyl] acetate is sourced from PubChem (CID 153028199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).