1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate

C80H106Br2N2O12S — CID 163933195

IUPAC1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate
SMILESCC(CC(C)(Br)C(=O)OCCN(C)C)C(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)c3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(OC(C)(C)C(=O)C(C)(C)C(C)(C)C[C@](C)(C(=O)OCCN(C)C)C(C)(C)Br)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C80H106Br2N2O12S/c1-54(52-80(19,82)70(88)92-51-49-84(22)23)72(4,5)68(86)94-62-36-26-56(27-37-62)74(8,9)57-28-38-63(39-29-57)95-76(12,13)59-32-44-65(45-33-59)97(89,90)66-46-42-61(43-47-66)93-60-34-24-55(25-35-60)73(6,7)58-30-40-64(41-31-58)96-77(14,15)67(85)75(10,11)71(2,3)53-79(18,78(16,17)81)69(87)91-50-48-83(20)21/h24-47,54H,48-53H2,1-23H3/t54?,79-,80?/m1/s1
InChIKeyRKLWDHZKKVWZOF-WPLHXMDSSA-N
MW1479.60 g/mol
LogP17.95
Rot. Bonds32

About 1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate

1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate (PubChem CID 163933195) has the molecular formula C80H106Br2N2O12S and a molecular weight of 1479.60 g/mol. Its IUPAC name is 1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate.

Molecular Properties

Compound Name1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate
PubChem CID163933195
Molecular FormulaC80H106Br2N2O12S
Molecular Weight1479.60 g/mol
Exact Mass1476.58
IUPAC Name1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate
SMILESCC(CC(C)(Br)C(=O)OCCN(C)C)C(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)c3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(OC(C)(C)C(=O)C(C)(C)C(C)(C)C[C@](C)(C(=O)OCCN(C)C)C(C)(C)Br)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C80H106Br2N2O12S/c1-54(52-80(19,82)70(88)92-51-49-84(22)23)72(4,5)68(86)94-62-36-26-56(27-37-62)74(8,9)57-28-38-63(39-29-57)95-76(12,13)59-32-44-65(45-33-59)97(89,90)66-46-42-61(43-47-66)93-60-34-24-55(25-35-60)73(6,7)58-30-40-64(41-31-58)96-77(14,15)67(85)75(10,11)71(2,3)53-79(18,78(16,17)81)69(87)91-50-48-83(20)21/h24-47,54H,48-53H2,1-23H3/t54?,79-,80?/m1/s1
InChIKeyRKLWDHZKKVWZOF-WPLHXMDSSA-N
XLogP17.95
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.60
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate?
The IUPAC name of 1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate (CID 163933195) is 1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate.
What is the SMILES notation for 1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate?
The canonical SMILES for 1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate is CC(CC(C)(Br)C(=O)OCCN(C)C)C(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)c3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(OC(C)(C)C(=O)C(C)(C)C(C)(C)C[C@](C)(C(=O)OCCN(C)C)C(C)(C)Br)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate?
The InChIKey is RKLWDHZKKVWZOF-WPLHXMDSSA-N. The full InChI is InChI=1S/C80H106Br2N2O12S/c1-54(52-80(19,82)70(88)92-51-49-84(22)23)72(4,5)68(86)94-62-36-26-56(27-37-62)74(8,9)57-28-38-63(39-29-57)95-76(12,13)59-32-44-65(45-33-59)97(89,90)66-46-42-61(43-47-66)93-60-34-24-55(25-35-60)73(6,7)58-30-40-64(41-31-58)96-77(14,15)67(85)75(10,11)71(2,3)53-79(18,78(16,17)81)69(87)91-50-48-83(20)21/h24-47,54H,48-53H2,1-23H3/t54?,79-,80?/m1/s1.
What are the key properties of 1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate?
1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate has a molecular weight of 1479.60 g/mol, XLogP of 17.95, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[2-[4-[2-[4-[4-[4-[2-[4-[(7R)-8-bromo-7-[2-(dimethylamino)ethoxycarbonyl]-2,4,4,5,5,7,8-heptamethyl-3-oxononan-2-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenyl] 6-O-[2-(dimethylamino)ethyl] 5-bromo-2,2,3,5-tetramethylhexanedioate is sourced from PubChem (CID 163933195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).