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

C68H118N8O15S — CID 162010483

About [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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 162010483) has the molecular formula C68H118N8O15S and a molecular weight of 1319.80 g/mol. Its IUPAC name is [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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: 162010483
• Molecular Formula: C68H118N8O15S
• Molecular Weight: 1319.80 g/mol
• Exact Mass: 1318.84
• IUPAC Name: [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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)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/C68H118N8O15S/c1-27-29-30-43(13)60(91-48(18)77)59-61(81)69-50(28-2)65(85)70(19)47(17)63(83)75(24)58(46(16)37-92(26,89)90)56(80)36-49(41(9)10)64(84)71(20)51(31-38(3)4)55(79)34-44(14)54(78)35-45(15)62(82)72(21)52(32-39(5)6)66(86)73(22)53(33-40(7)8)67(87)74(23)57(42(11)12)68(88)76(59)25/h27,29,38-47,49-53,57-60H,28,30-37H2,1-26H3,(H,69,81)/b29-27+/t43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,57+,58+,59+,60-/m1/s1
• InChIKey: YTKFFMZVBYFWHA-OBFKHGKRSA-N
• XLogP: 6.13
• TPSA: 282.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.80
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
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 [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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 162010483) is [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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)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,20S,23S,26S,29R,32S)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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 YTKFFMZVBYFWHA-OBFKHGKRSA-N. The full InChI is InChI=1S/C68H118N8O15S/c1-27-29-30-43(13)60(91-48(18)77)59-61(81)69-50(28-2)65(85)70(19)47(17)63(83)75(24)58(46(16)37-92(26,89)90)56(80)36-49(41(9)10)64(84)71(20)51(31-38(3)4)55(79)34-44(14)54(78)35-45(15)62(82)72(21)52(32-39(5)6)66(86)73(22)53(33-40(7)8)67(87)74(23)57(42(11)12)68(88)76(59)25/h27,29,38-47,49-53,57-60H,28,30-37H2,1-26H3,(H,69,81)/b29-27+/t43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,57+,58+,59+,60-/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-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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 1319.80 g/mol, XLogP of 6.13, 17 rotatable bonds, 1 hydrogen bond donors, and 15 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-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-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 162010483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).