[(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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

C67H116N8O14 — CID 157103779

About [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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 157103779) has the molecular formula C67H116N8O14 and a molecular weight of 1257.71 g/mol. Its IUPAC name is [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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: 157103779
• Molecular Formula: C67H116N8O14
• Molecular Weight: 1257.71 g/mol
• Exact Mass: 1256.86
• IUPAC Name: [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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](C)C(=O)N(C)[C@@H]([C@H](C)CO)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/C67H116N8O14/c1-26-28-29-42(13)59(89-47(18)77)58-60(81)68-49(27-2)64(85)69(19)46(17)62(83)74(24)57(45(16)36-76)55(80)35-48(40(9)10)63(84)70(20)50(30-37(3)4)54(79)33-43(14)53(78)34-44(15)61(82)71(21)51(31-38(5)6)65(86)72(22)52(32-39(7)8)66(87)73(23)56(41(11)12)67(88)75(58)25/h26,28,37-46,48-52,56-59,76H,27,29-36H2,1-25H3,(H,68,81)/b28-26+/t42-,43-,44+,45-,46-,48+,49+,50+,51+,52+,56+,57+,58+,59-/m1/s1
• InChIKey: AGBIYSHSMHNXEK-NBVSPPMBSA-N
• XLogP: 6.08
• TPSA: 269.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.71
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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 157103779) is [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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](C)C(=O)N(C)[C@@H]([C@H](C)CO)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,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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 AGBIYSHSMHNXEK-NBVSPPMBSA-N. The full InChI is InChI=1S/C67H116N8O14/c1-26-28-29-42(13)59(89-47(18)77)58-60(81)68-49(27-2)64(85)69(19)46(17)62(83)74(24)57(45(16)36-76)55(80)35-48(40(9)10)63(84)70(20)50(30-37(3)4)54(79)33-43(14)53(78)34-44(15)61(82)71(21)51(31-38(5)6)65(86)72(22)52(32-39(7)8)66(87)73(23)56(41(11)12)67(88)75(58)25/h26,28,37-46,48-52,56-59,76H,27,29-36H2,1-25H3,(H,68,81)/b28-26+/t42-,43-,44+,45-,46-,48+,49+,50+,51+,52+,56+,57+,58+,59-/m1/s1.

What are the key properties of [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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 1257.71 g/mol, XLogP of 6.08, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-20-[(2S)-1-hydroxypropan-2-yl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-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 157103779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).