(2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid

C69H104N3O27P3Si — CID 158582248

IUPAC(2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid
SMILESCCC(=O)O[C@H](C)OP(=O)(O)CCNC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.CCC(=O)O[C@H](C)OP(=O)(O)CCNC/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.COc1c(C)c2c(c(O)c1C/C=C(\C)CNCCP(=O)(O)O[C@@H](C)C(=O)O)C(=O)OC2
InChIInChI=1S/C27H44NO9PSi.C22H32NO9P.C20H28NO9P/c1-9-23(29)36-20(4)37-38(31,32)14-12-28-16-18(2)10-11-21-25(33-5)19(3)22-17-35-27(30)24(22)26(21)34-13-15-39(6,7)8;1-6-18(24)31-15(4)32-33(27,28)10-9-23-11-13(2)7-8-16-20(25)19-17(12-30-22(19)26)14(3)21(16)29-5;1-11(9-21-7-8-31(26,27)30-13(3)19(23)24)5-6-14-17(22)16-15(10-29-20(16)25)12(2)18(14)28-4/h10,20,28H,9,11-17H2,1-8H3,(H,31,32);7,15,23,25H,6,8-12H2,1-5H3,(H,27,28);5,13,21-22H,6-10H2,1-4H3,(H,23,24)(H,26,27)/b18-10+;13-7+;11-5+/t20-;15-;13-/m000/s1
InChIKeyHTJXQMTZECOPAC-VWAIFBMISA-N
MW1528.59 g/mol
LogP10.06
Rot. Bonds39

About (2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid

(2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid (PubChem CID 158582248) has the molecular formula C69H104N3O27P3Si and a molecular weight of 1528.59 g/mol. Its IUPAC name is (2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid.

Molecular Properties

Compound Name(2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid
PubChem CID158582248
Molecular FormulaC69H104N3O27P3Si
Molecular Weight1528.59 g/mol
Exact Mass1527.58
IUPAC Name(2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid
SMILESCCC(=O)O[C@H](C)OP(=O)(O)CCNC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.CCC(=O)O[C@H](C)OP(=O)(O)CCNC/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.COc1c(C)c2c(c(O)c1C/C=C(\C)CNCCP(=O)(O)O[C@@H](C)C(=O)O)C(=O)OC2
InChIInChI=1S/C27H44NO9PSi.C22H32NO9P.C20H28NO9P/c1-9-23(29)36-20(4)37-38(31,32)14-12-28-16-18(2)10-11-21-25(33-5)19(3)22-17-35-27(30)24(22)26(21)34-13-15-39(6,7)8;1-6-18(24)31-15(4)32-33(27,28)10-9-23-11-13(2)7-8-16-20(25)19-17(12-30-22(19)26)14(3)21(16)29-5;1-11(9-21-7-8-31(26,27)30-13(3)19(23)24)5-6-14-17(22)16-15(10-29-20(16)25)12(2)18(14)28-4/h10,20,28H,9,11-17H2,1-8H3,(H,31,32);7,15,23,25H,6,8-12H2,1-5H3,(H,27,28);5,13,21-22H,6-10H2,1-4H3,(H,23,24)(H,26,27)/b18-10+;13-7+;11-5+/t20-;15-;13-/m000/s1
InChIKeyHTJXQMTZECOPAC-VWAIFBMISA-N
XLogP10.06
TPSA421.86 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms103
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001528.59
LogP ≤ 510.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid?
The IUPAC name of (2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid (CID 158582248) is (2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid.
What is the SMILES notation for (2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid?
The canonical SMILES for (2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid is CCC(=O)O[C@H](C)OP(=O)(O)CCNC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.CCC(=O)O[C@H](C)OP(=O)(O)CCNC/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.COc1c(C)c2c(c(O)c1C/C=C(\C)CNCCP(=O)(O)O[C@@H](C)C(=O)O)C(=O)OC2.
What is the InChIKey of (2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid?
The InChIKey is HTJXQMTZECOPAC-VWAIFBMISA-N. The full InChI is InChI=1S/C27H44NO9PSi.C22H32NO9P.C20H28NO9P/c1-9-23(29)36-20(4)37-38(31,32)14-12-28-16-18(2)10-11-21-25(33-5)19(3)22-17-35-27(30)24(22)26(21)34-13-15-39(6,7)8;1-6-18(24)31-15(4)32-33(27,28)10-9-23-11-13(2)7-8-16-20(25)19-17(12-30-22(19)26)14(3)21(16)29-5;1-11(9-21-7-8-31(26,27)30-13(3)19(23)24)5-6-14-17(22)16-15(10-29-20(16)25)12(2)18(14)28-4/h10,20,28H,9,11-17H2,1-8H3,(H,31,32);7,15,23,25H,6,8-12H2,1-5H3,(H,27,28);5,13,21-22H,6-10H2,1-4H3,(H,23,24)(H,26,27)/b18-10+;13-7+;11-5+/t20-;15-;13-/m000/s1.
What are the key properties of (2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid?
(2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid has a molecular weight of 1528.59 g/mol, XLogP of 10.06, 39 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid is sourced from PubChem (CID 158582248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).