[5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C61H70N2O14S4 — CID 166929513

IUPAC[5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)CCOCCSc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)CC13CCC(CC1=O)C3(C)CC13CCC(C1)C(COCCSc1cc4c5c(cccc5c1)C(=O)N(OS(=O)(=O)CC15CCC(CC1=O)C5(C)C)C4=O)C3)C2=O
InChIInChI=1S/C61H70N2O14S4/c1-36(2)15-19-74-20-22-78-43-24-37-8-6-11-46-51(37)47(28-43)56(69)63(54(46)67)77-81(72,73)35-61-18-14-42(27-50(61)65)58(61,5)33-59-16-12-39(30-59)40(31-59)32-75-21-23-79-44-25-38-9-7-10-45-52(38)48(29-44)55(68)62(53(45)66)76-80(70,71)34-60-17-13-41(26-49(60)64)57(60,3)4/h6-11,24-25,28-29,36,39-42H,12-23,26-27,30-35H2,1-5H3
InChIKeyVBRYLWQTUFOMDZ-UHFFFAOYSA-N
MW1183.50 g/mol
LogP10.64
Rot. Bonds23

About [5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 166929513) has the molecular formula C61H70N2O14S4 and a molecular weight of 1183.50 g/mol. Its IUPAC name is [5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID166929513
Molecular FormulaC61H70N2O14S4
Molecular Weight1183.50 g/mol
Exact Mass1182.37
IUPAC Name[5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)CCOCCSc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)CC13CCC(CC1=O)C3(C)CC13CCC(C1)C(COCCSc1cc4c5c(cccc5c1)C(=O)N(OS(=O)(=O)CC15CCC(CC1=O)C5(C)C)C4=O)C3)C2=O
InChIInChI=1S/C61H70N2O14S4/c1-36(2)15-19-74-20-22-78-43-24-37-8-6-11-46-51(37)47(28-43)56(69)63(54(46)67)77-81(72,73)35-61-18-14-42(27-50(61)65)58(61,5)33-59-16-12-39(30-59)40(31-59)32-75-21-23-79-44-25-38-9-7-10-45-52(38)48(29-44)55(68)62(53(45)66)76-80(70,71)34-60-17-13-41(26-49(60)64)57(60,3)4/h6-11,24-25,28-29,36,39-42H,12-23,26-27,30-35H2,1-5H3
InChIKeyVBRYLWQTUFOMDZ-UHFFFAOYSA-N
XLogP10.64
TPSA214.10 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.50
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate with MolForge

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Related Compounds

[6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 89182041
[6-[1-[4-[(6-butylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]octylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 149108648
[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;pentakis((1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate);(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
CID 172984880
[2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 89006828
(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 15404531
[6-(4-methoxybutylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] (2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methanesulfonate
CID 139316276
[2-(1-bicyclo[2.2.1]heptanylmethylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-5-yl] 2-methylprop-2-enoate
CID 176878545
(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 91603139
[16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 139091017
piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139462769
(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 118409340
[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) butane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) ethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) propane-1-sulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 172960380

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 166929513) is [5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC(C)CCOCCSc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)CC13CCC(CC1=O)C3(C)CC13CCC(C1)C(COCCSc1cc4c5c(cccc5c1)C(=O)N(OS(=O)(=O)CC15CCC(CC1=O)C5(C)C)C4=O)C3)C2=O.
What is the InChIKey of [5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is VBRYLWQTUFOMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70N2O14S4/c1-36(2)15-19-74-20-22-78-43-24-37-8-6-11-46-51(37)47(28-43)56(69)63(54(46)67)77-81(72,73)35-61-18-14-42(27-50(61)65)58(61,5)33-59-16-12-39(30-59)40(31-59)32-75-21-23-79-44-25-38-9-7-10-45-52(38)48(29-44)55(68)62(53(45)66)76-80(70,71)34-60-17-13-41(26-49(60)64)57(60,3)4/h6-11,24-25,28-29,36,39-42H,12-23,26-27,30-35H2,1-5H3.
What are the key properties of [5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 1183.50 g/mol, XLogP of 10.64, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[[4-[[7-methyl-1-[[5-[2-(3-methylbutoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl]oxysulfonylmethyl]-2-oxo-7-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methoxy]ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 166929513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).