CID 158329490

C142H235B2N2Na2O44P5Si4 — CID 158329490

IUPAC—
SMILESCC(=O)O.CC(=O)O.CC(=O)O[B-]OC(C)=O.CC(=O)O[B-]OC(C)=O.CC/C(C=O)=C\Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.CCOP(=O)(CCCC/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)OCC.CCOP(=O)(CCCC/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)OCC.CCOP(=O)(CCN)OCC.CCOP(=O)(CCN)OCC.CCc1c(C)c2c(c(O)c1C/C=C(\C)CCCCP(=O)(O)O)C(=O)OC2.CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)C=O)C(=O)OC2.[Na+].[Na+]
InChIInChI=1S/2C28H47O6PSi.C22H32O4Si.C21H30O4Si.C19H27O6P.2C6H16NO3P.2C4H6BO4.2C2H4O2.2Na/c2*1-9-23-22(5)25-20-32-28(29)26(25)27(31-17-19-36(6,7)8)24(23)16-15-21(4)14-12-13-18-35(30,33-10-2)34-11-3;1-7-16(13-23)9-10-18-17(8-2)15(3)19-14-26-22(24)20(19)21(18)25-11-12-27(4,5)6;1-7-16-15(3)18-13-25-21(23)19(18)20(24-10-11-26(4,5)6)17(16)9-8-14(2)12-22;1-4-14-13(3)16-11-25-19(21)17(16)18(20)15(14)9-8-12(2)7-5-6-10-26(22,23)24;2*1-3-9-11(8,6-5-7)10-4-2;2*1-3(6)8-5-9-4(2)7;2*1-2(3)4;;/h2*15H,9-14,16-20H2,1-8H3;9,13H,7-8,10-12,14H2,1-6H3;8,12H,7,9-11,13H2,1-6H3;8,20H,4-7,9-11H2,1-3H3,(H2,22,23,24);2*3-7H2,1-2H3;2*1-2H3;2*1H3,(H,3,4);;/q;;;;;;;2*-1;;;2*+1/b2*21-15+;16-9+;14-8+;12-8+;;;;;;;;
InChIKeyMKNMSGUPNPHTBS-SGVJHNIKSA-N
MW3009.23 g/mol
LogP25.07
Rot. Bonds73

About CID 158329490

CID 158329490 (PubChem CID 158329490) has the molecular formula C142H235B2N2Na2O44P5Si4 and a molecular weight of 3009.23 g/mol.

Molecular Properties

Compound NameCID 158329490
PubChem CID158329490
Molecular FormulaC142H235B2N2Na2O44P5Si4
Molecular Weight3009.23 g/mol
Exact Mass3007.40
IUPAC Name—
SMILESCC(=O)O.CC(=O)O.CC(=O)O[B-]OC(C)=O.CC(=O)O[B-]OC(C)=O.CC/C(C=O)=C\Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.CCOP(=O)(CCCC/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)OCC.CCOP(=O)(CCCC/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)OCC.CCOP(=O)(CCN)OCC.CCOP(=O)(CCN)OCC.CCc1c(C)c2c(c(O)c1C/C=C(\C)CCCCP(=O)(O)O)C(=O)OC2.CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)C=O)C(=O)OC2.[Na+].[Na+]
InChIInChI=1S/2C28H47O6PSi.C22H32O4Si.C21H30O4Si.C19H27O6P.2C6H16NO3P.2C4H6BO4.2C2H4O2.2Na/c2*1-9-23-22(5)25-20-32-28(29)26(25)27(31-17-19-36(6,7)8)24(23)16-15-21(4)14-12-13-18-35(30,33-10-2)34-11-3;1-7-16(13-23)9-10-18-17(8-2)15(3)19-14-26-22(24)20(19)21(18)25-11-12-27(4,5)6;1-7-16-15(3)18-13-25-21(23)19(18)20(24-10-11-26(4,5)6)17(16)9-8-14(2)12-22;1-4-14-13(3)16-11-25-19(21)17(16)18(20)15(14)9-8-12(2)7-5-6-10-26(22,23)24;2*1-3-9-11(8,6-5-7)10-4-2;2*1-3(6)8-5-9-4(2)7;2*1-2(3)4;;/h2*15H,9-14,16-20H2,1-8H3;9,13H,7-8,10-12,14H2,1-6H3;8,12H,7,9-11,13H2,1-6H3;8,20H,4-7,9-11H2,1-3H3,(H2,22,23,24);2*3-7H2,1-2H3;2*1-2H3;2*1H3,(H,3,4);;/q;;;;;;;2*-1;;;2*+1/b2*21-15+;16-9+;14-8+;12-8+;;;;;;;;
InChIKeyMKNMSGUPNPHTBS-SGVJHNIKSA-N
XLogP25.07
TPSA654.28 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds73
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003009.23
LogP ≤ 525.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-4-bromo-3-methylbut-2-enyl]-5-ethyl-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]phosphonic acid
CID 161375927
(E)-N-(2-diethoxyphosphorylethyl)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enamide;2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethylphosphonic acid
CID 162125770
(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;5-ethyl-6-[(E)-3-(hydroxymethyl)pent-2-enyl]-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;methanol
CID 161244705
[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium
CID 163917628
(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal
CID 159454778
butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal
CID 173213647
5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 58521173
2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid
CID 158511185
ethaneperoxoic acid;ethyl (2S)-2-[2-acetamidoethyl(phenoxy)phosphoryl]oxypropanoate;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]methyl-phenoxyphosphoryl]oxypropanoate;ethyl (2S)-2-[[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]methyl-phenoxyphosphoryl]oxypropanoate;(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enal
CID 158842373
6-[(E)-9-diethoxyphosphoryl-3-methyl-6-oxonon-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 123785892
(E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite
CID 143041225
ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate
CID 71210659

Frequently Asked Questions

What is the IUPAC name of CID 158329490?
The IUPAC name of CID 158329490 (CID 158329490) is not available.
What is the SMILES notation for CID 158329490?
The canonical SMILES for CID 158329490 is CC(=O)O.CC(=O)O.CC(=O)O[B-]OC(C)=O.CC(=O)O[B-]OC(C)=O.CC/C(C=O)=C\Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.CCOP(=O)(CCCC/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)OCC.CCOP(=O)(CCCC/C(C)=C/Cc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)OCC.CCOP(=O)(CCN)OCC.CCOP(=O)(CCN)OCC.CCc1c(C)c2c(c(O)c1C/C=C(\C)CCCCP(=O)(O)O)C(=O)OC2.CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)C=O)C(=O)OC2.[Na+].[Na+].
What is the InChIKey of CID 158329490?
The InChIKey is MKNMSGUPNPHTBS-SGVJHNIKSA-N. The full InChI is InChI=1S/2C28H47O6PSi.C22H32O4Si.C21H30O4Si.C19H27O6P.2C6H16NO3P.2C4H6BO4.2C2H4O2.2Na/c2*1-9-23-22(5)25-20-32-28(29)26(25)27(31-17-19-36(6,7)8)24(23)16-15-21(4)14-12-13-18-35(30,33-10-2)34-11-3;1-7-16(13-23)9-10-18-17(8-2)15(3)19-14-26-22(24)20(19)21(18)25-11-12-27(4,5)6;1-7-16-15(3)18-13-25-21(23)19(18)20(24-10-11-26(4,5)6)17(16)9-8-14(2)12-22;1-4-14-13(3)16-11-25-19(21)17(16)18(20)15(14)9-8-12(2)7-5-6-10-26(22,23)24;2*1-3-9-11(8,6-5-7)10-4-2;2*1-3(6)8-5-9-4(2)7;2*1-2(3)4;;/h2*15H,9-14,16-20H2,1-8H3;9,13H,7-8,10-12,14H2,1-6H3;8,12H,7,9-11,13H2,1-6H3;8,20H,4-7,9-11H2,1-3H3,(H2,22,23,24);2*3-7H2,1-2H3;2*1-2H3;2*1H3,(H,3,4);;/q;;;;;;;2*-1;;;2*+1/b2*21-15+;16-9+;14-8+;12-8+;;;;;;;;.
What are the key properties of CID 158329490?
CID 158329490 has a molecular weight of 3009.23 g/mol, XLogP of 25.07, 73 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158329490 is sourced from PubChem (CID 158329490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).