CID 158591674

C58H72Cl4O29 — CID 158591674

IUPAC—
SMILESCOc1cc(OC)c(C2OCC(C)(COC(=O)/C=C/C(=O)OCCOC(=O)/C=C/C(=O)OCC3(C)COC(c4c(OC)cc(OC)cc4OC)OC3)CO2)c(OC)c1.O=C(Cl)/C=C/C(=O)Cl.O=C(Cl)/C=C/C(=O)OCCOC(=O)/C=C/C(=O)Cl.OCCOCCO.[3H][3H]
InChIInChI=1S/C40H50O18.C10H8Cl2O6.C4H2Cl2O2.C4H10O3.H2/c1-39(21-55-37(56-22-39)35-27(47-5)15-25(45-3)16-28(35)48-6)19-53-33(43)11-9-31(41)51-13-14-52-32(42)10-12-34(44)54-20-40(2)23-57-38(58-24-40)36-29(49-7)17-26(46-4)18-30(36)50-8;11-7(13)1-3-9(15)17-5-6-18-10(16)4-2-8(12)14;5-3(7)1-2-4(6)8;5-1-3-7-4-2-6;/h9-12,15-18,37-38H,13-14,19-24H2,1-8H3;1-4H,5-6H2;1-2H;5-6H,1-4H2;1H/b11-9+,12-10+;3-1+,4-2+;2-1+;;/i;;;;1+2T
InChIKeyHUNCEUPQJGTTOB-ZXPAINDHSA-N
MW1379.01 g/mol
LogP4.85
Rot. Bonds32

About CID 158591674

CID 158591674 (PubChem CID 158591674) has the molecular formula C58H72Cl4O29 and a molecular weight of 1379.01 g/mol.

Molecular Properties

Compound NameCID 158591674
PubChem CID158591674
Molecular FormulaC58H72Cl4O29
Molecular Weight1379.01 g/mol
Exact Mass1376.31
IUPAC Name—
SMILESCOc1cc(OC)c(C2OCC(C)(COC(=O)/C=C/C(=O)OCCOC(=O)/C=C/C(=O)OCC3(C)COC(c4c(OC)cc(OC)cc4OC)OC3)CO2)c(OC)c1.O=C(Cl)/C=C/C(=O)Cl.O=C(Cl)/C=C/C(=O)OCCOC(=O)/C=C/C(=O)Cl.OCCOCCO.[3H][3H]
InChIInChI=1S/C40H50O18.C10H8Cl2O6.C4H2Cl2O2.C4H10O3.H2/c1-39(21-55-37(56-22-39)35-27(47-5)15-25(45-3)16-28(35)48-6)19-53-33(43)11-9-31(41)51-13-14-52-32(42)10-12-34(44)54-20-40(2)23-57-38(58-24-40)36-29(49-7)17-26(46-4)18-30(36)50-8;11-7(13)1-3-9(15)17-5-6-18-10(16)4-2-8(12)14;5-3(7)1-2-4(6)8;5-1-3-7-4-2-6;/h9-12,15-18,37-38H,13-14,19-24H2,1-8H3;1-4H,5-6H2;1-2H;5-6H,1-4H2;1H/b11-9+,12-10+;3-1+,4-2+;2-1+;;/i;;;;1+2T
InChIKeyHUNCEUPQJGTTOB-ZXPAINDHSA-N
XLogP4.85
TPSA368.07 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001379.01
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] (Z)-but-2-enedioate
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2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate
CID 10082789
N-(2,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetamide
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(Z)-4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 88739197
[2-(hydroxymethyl)-5-(2,4,6-trimethoxyphenyl)-1,3-dioxan-2-yl]methanol
CID 132605134
methyl 2-(1,3-dioxolan-2-yl)-3,5-dimethoxybenzoate
CID 170874053
[3-(2,4,6-trimethoxyphenyl)oxetan-3-yl]methanol
CID 116829748
2-(5,7-dimethoxy-3-oxo-1,2-dihydroinden-1-yl)-N-methylacetamide
CID 82160021
2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione
CID 52950803
bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562

Frequently Asked Questions

What is the IUPAC name of CID 158591674?
The IUPAC name of CID 158591674 (CID 158591674) is not available.
What is the SMILES notation for CID 158591674?
The canonical SMILES for CID 158591674 is COc1cc(OC)c(C2OCC(C)(COC(=O)/C=C/C(=O)OCCOC(=O)/C=C/C(=O)OCC3(C)COC(c4c(OC)cc(OC)cc4OC)OC3)CO2)c(OC)c1.O=C(Cl)/C=C/C(=O)Cl.O=C(Cl)/C=C/C(=O)OCCOC(=O)/C=C/C(=O)Cl.OCCOCCO.[3H][3H].
What is the InChIKey of CID 158591674?
The InChIKey is HUNCEUPQJGTTOB-ZXPAINDHSA-N. The full InChI is InChI=1S/C40H50O18.C10H8Cl2O6.C4H2Cl2O2.C4H10O3.H2/c1-39(21-55-37(56-22-39)35-27(47-5)15-25(45-3)16-28(35)48-6)19-53-33(43)11-9-31(41)51-13-14-52-32(42)10-12-34(44)54-20-40(2)23-57-38(58-24-40)36-29(49-7)17-26(46-4)18-30(36)50-8;11-7(13)1-3-9(15)17-5-6-18-10(16)4-2-8(12)14;5-3(7)1-2-4(6)8;5-1-3-7-4-2-6;/h9-12,15-18,37-38H,13-14,19-24H2,1-8H3;1-4H,5-6H2;1-2H;5-6H,1-4H2;1H/b11-9+,12-10+;3-1+,4-2+;2-1+;;/i;;;;1+2T.
What are the key properties of CID 158591674?
CID 158591674 has a molecular weight of 1379.01 g/mol, XLogP of 4.85, 32 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158591674 is sourced from PubChem (CID 158591674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).