(2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate

C42H44N2O17 — CID 144632267

IUPAC(2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1CC(NC(=O)O[C@H]2/C=C\C[C@@](C)(C(=O)ON3C(=O)CCC3=O)CCC2)=C(O)C(C)O1
InChIInChI=1S/C42H44N2O17/c1-19-34(49)23(43-40(55)59-20-7-5-13-41(2,14-6-8-20)39(54)61-44-27(47)11-12-28(44)48)15-29(58-19)60-25-17-42(56,26(46)18-45)16-22-31(25)38(53)33-32(36(22)51)35(50)21-9-4-10-24(57-3)30(21)37(33)52/h4-5,7,9-10,19-20,25,29,45,49,51,53,56H,6,8,11-18H2,1-3H3,(H,43,55)/b7-5-/t19?,20-,25-,29-,41+,42-/m0/s1
InChIKeyFBBAZHNPUPYGEW-UMYJABAOSA-N
MW848.81 g/mol
LogP2.92
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate (PubChem CID 144632267) has the molecular formula C42H44N2O17 and a molecular weight of 848.81 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate
PubChem CID144632267
Molecular FormulaC42H44N2O17
Molecular Weight848.81 g/mol
Exact Mass848.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1CC(NC(=O)O[C@H]2/C=C\C[C@@](C)(C(=O)ON3C(=O)CCC3=O)CCC2)=C(O)C(C)O1
InChIInChI=1S/C42H44N2O17/c1-19-34(49)23(43-40(55)59-20-7-5-13-41(2,14-6-8-20)39(54)61-44-27(47)11-12-28(44)48)15-29(58-19)60-25-17-42(56,26(46)18-45)16-22-31(25)38(53)33-32(36(22)51)35(50)21-9-4-10-24(57-3)30(21)37(33)52/h4-5,7,9-10,19-20,25,29,45,49,51,53,56H,6,8,11-18H2,1-3H3,(H,43,55)/b7-5-/t19?,20-,25-,29-,41+,42-/m0/s1
InChIKeyFBBAZHNPUPYGEW-UMYJABAOSA-N
XLogP2.92
TPSA282.06 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.81
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate
CID 161020834
cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate
CID 163495361
[(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 121289154
(7R,9R)-7-cyclohexyloxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 90464112
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 89160514
(7S,9S)-7-[(2R,4S,6R)-4-amino-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 90474350
7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 74219774
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59835340
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate
CID 11125796
(7S,9S)-7-[(4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 130346505
N,3-dihydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-amine oxide
CID 87981936
(7S,9S)-7-[(2S,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13002184

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate (CID 144632267) is (2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1CC(NC(=O)O[C@H]2/C=C\C[C@@](C)(C(=O)ON3C(=O)CCC3=O)CCC2)=C(O)C(C)O1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate?
The InChIKey is FBBAZHNPUPYGEW-UMYJABAOSA-N. The full InChI is InChI=1S/C42H44N2O17/c1-19-34(49)23(43-40(55)59-20-7-5-13-41(2,14-6-8-20)39(54)61-44-27(47)11-12-28(44)48)15-29(58-19)60-25-17-42(56,26(46)18-45)16-22-31(25)38(53)33-32(36(22)51)35(50)21-9-4-10-24(57-3)30(21)37(33)52/h4-5,7,9-10,19-20,25,29,45,49,51,53,56H,6,8,11-18H2,1-3H3,(H,43,55)/b7-5-/t19?,20-,25-,29-,41+,42-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate has a molecular weight of 848.81 g/mol, XLogP of 2.92, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate is sourced from PubChem (CID 144632267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).