[(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate — IUPAC name, SMILES, InChIKey & properties

Name: [(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate

[(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate (PubChem CID 159750969) has the molecular formula C69H116N6O15 and a molecular weight of 1269.71 g/mol. Its IUPAC name is [(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate.

Molecular Properties

Compound Name	[(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate
PubChem CID	159750969
Molecular Formula	C69H116N6O15
Molecular Weight	1269.71 g/mol
Exact Mass	1268.85
IUPAC Name	[(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate
SMILES	C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1CC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)CC(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OC/C=C/COC(C)=O)N(C)C(=O)CCC(=O)[C@H](CC)NC1=O
InChI	InChI=1S/C69H116N6O15/c1-22-24-27-45(13)65(84)52-38-59(80)63(44(11)12)75(21)68(87)50(32-40(3)4)36-58(79)54(33-41(5)6)72(18)39-61(82)47(15)70-66(85)46(14)35-57(78)55(34-42(7)8)73(19)69(88)51(43(9)10)37-60(81)64(48(16)89-30-25-26-31-90-49(17)76)74(20)62(83)29-28-56(77)53(23-2)71-67(52)86/h22,24-26,40-48,50-55,63-65,84H,23,27-39H2,1-21H3,(H,70,85)(H,71,86)/b24-22+,26-25+/t45-,46-,47-,48-,50-,51+,52+,53+,54+,55+,63+,64+,65-/m1/s1
InChIKey	JHZKMLWXFFXTJT-UJTUAMNESA-N
XLogP	7.36
TPSA	280.55 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	19
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.71
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze [(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate?

The IUPAC name of [(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate (CID 159750969) is [(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate.

What is the SMILES notation for [(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate?

The canonical SMILES for [(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate is C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1CC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)CC(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OC/C=C/COC(C)=O)N(C)C(=O)CCC(=O)[C@H](CC)NC1=O.

What is the InChIKey of [(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate?

The InChIKey is JHZKMLWXFFXTJT-UJTUAMNESA-N. The full InChI is InChI=1S/C69H116N6O15/c1-22-24-27-45(13)65(84)52-38-59(80)63(44(11)12)75(21)68(87)50(32-40(3)4)36-58(79)54(33-41(5)6)72(18)39-61(82)47(15)70-66(85)46(14)35-57(78)55(34-42(7)8)73(19)69(88)51(43(9)10)37-60(81)64(48(16)89-30-25-26-31-90-49(17)76)74(20)62(83)29-28-56(77)53(23-2)71-67(52)86/h22,24-26,40-48,50-55,63-65,84H,23,27-39H2,1-21H3,(H,70,85)(H,71,86)/b24-22+,26-25+/t45-,46-,47-,48-,50-,51+,52+,53+,54+,55+,63+,64+,65-/m1/s1.

What are the key properties of [(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate?

Where does this data come from?

All data for [(E)-4-[(1R)-1-[(4R,7R,10S,13S,16S,22S,25S,28S,31R,34S)-22-ethyl-25-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,11,17,29-hexamethyl-10,31,34-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-13,28-di(propan-2-yl)-1,5,11,17,23,29-hexazacyclotetratriacont-16-yl]ethoxy]but-2-enyl] acetate is sourced from PubChem (CID 159750969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).