[(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate

C67H116N8O15 — CID 160658890

About [(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate

[(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate (PubChem CID 160658890) has the molecular formula C67H116N8O15 and a molecular weight of 1273.71 g/mol. Its IUPAC name is [(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate
• PubChem CID: 160658890
• Molecular Formula: C67H116N8O15
• Molecular Weight: 1273.71 g/mol
• Exact Mass: 1272.86
• IUPAC Name: [(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C[C@H](C)COC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C67H116N8O15/c1-24-25-26-43(13)60(82)59-56(80)34-49(46(16)76)65(87)70(18)35-57(81)71(19)51(29-39(6)7)55(79)33-48(27-37(2)3)64(86)72(20)52(30-40(8)9)54(78)32-44(14)61(83)68-45(15)63(85)73(21)53(31-42(12)36-90-47(17)77)62(84)69-50(28-38(4)5)66(88)74(22)58(41(10)11)67(89)75(59)23/h24-25,37-46,48-53,58-60,76,82H,26-36H2,1-23H3,(H,68,83)(H,69,84)/b25-24+/t42-,43+,44+,45+,46+,48+,49-,50-,51-,52-,53-,58-,59+,60+/m0/s1
• InChIKey: RLKHDEIWNJJIDA-WCVIXOIUSA-N
• XLogP: 5.10
• TPSA: 298.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.71
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate?

The IUPAC name of [(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate (CID 160658890) is [(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate.

What is the SMILES notation for [(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate?

The canonical SMILES for [(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C[C@H](C)COC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of [(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate?

The InChIKey is RLKHDEIWNJJIDA-WCVIXOIUSA-N. The full InChI is InChI=1S/C67H116N8O15/c1-24-25-26-43(13)60(82)59-56(80)34-49(46(16)76)65(87)70(18)35-57(81)71(19)51(29-39(6)7)55(79)33-48(27-37(2)3)64(86)72(20)52(30-40(8)9)54(78)32-44(14)61(83)68-45(15)63(85)73(21)53(31-42(12)36-90-47(17)77)62(84)69-50(28-38(4)5)66(88)74(22)58(41(10)11)67(89)75(59)23/h24-25,37-46,48-53,58-60,76,82H,26-36H2,1-23H3,(H,68,83)(H,69,84)/b25-24+/t42-,43+,44+,45+,46+,48+,49-,50-,51-,52-,53-,58-,59+,60+/m0/s1.

What are the key properties of [(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate?

[(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate has a molecular weight of 1273.71 g/mol, XLogP of 5.10, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(2R,5S,8S,11S,14S,17S,23S,26R,29S,32R)-17-[(1R)-1-hydroxyethyl]-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,10,13,19,22,28,32-octamethyl-8,23,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-propan-2-yl-1,4,7,10,13,19,22,28-octazacyclotritriacont-5-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 160658890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).