1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione

C40H44N2O16S — CID 58203568

IUPAC1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OC(CC(=O)CN4C(=O)CC(SC)C4=O)CN32)[C@H](C)O1
InChIInChI=1S/C40H44N2O16S/c1-16-36-21(41-14-18(56-39(54-3)38(41)58-36)8-17(44)13-42-26(46)10-24(59-4)37(42)51)9-27(55-16)57-23-12-40(52,25(45)15-43)11-20-29(23)35(50)31-30(33(20)48)32(47)19-6-5-7-22(53-2)28(19)34(31)49/h5-7,16,18,21,23-24,27,36,38-39,43,48,50,52H,8-15H2,1-4H3/t16-,18?,21-,23-,24?,27-,36+,38+,39-,40-/m0/s1
InChIKeyWXTAKBWBPIFLHY-AKDBYFMDSA-N
MW840.86 g/mol
LogP0.53
Rot. Bonds11

About 1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione

1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 58203568) has the molecular formula C40H44N2O16S and a molecular weight of 840.86 g/mol. Its IUPAC name is 1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID58203568
Molecular FormulaC40H44N2O16S
Molecular Weight840.86 g/mol
Exact Mass840.24
IUPAC Name1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OC(CC(=O)CN4C(=O)CC(SC)C4=O)CN32)[C@H](C)O1
InChIInChI=1S/C40H44N2O16S/c1-16-36-21(41-14-18(56-39(54-3)38(41)58-36)8-17(44)13-42-26(46)10-24(59-4)37(42)51)9-27(55-16)57-23-12-40(52,25(45)15-43)11-20-29(23)35(50)31-30(33(20)48)32(47)19-6-5-7-22(53-2)28(19)34(31)49/h5-7,16,18,21,23-24,27,36,38-39,43,48,50,52H,8-15H2,1-4H3/t16-,18?,21-,23-,24?,27-,36+,38+,39-,40-/m0/s1
InChIKeyWXTAKBWBPIFLHY-AKDBYFMDSA-N
XLogP0.53
TPSA245.20 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.86
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione with MolForge

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Related Compounds

3-methylsulfanyl-1-[2-oxo-3-[[(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxy]propyl]pyrrolidine-2,5-dione
CID 58203685
1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione
CID 58203653
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 163254103
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-propanoyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 58203589
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpentanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 134253804
1-[[[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]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione
CID 58730183
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3085300
(9S)-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 129010226
(7S,9S)-7-[(6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 146981399
(7S,9R)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 92849511
(7S,9S)-7-[(2S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59360012
(7R,9R)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 121459604

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione (CID 58203568) is 1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OC(CC(=O)CN4C(=O)CC(SC)C4=O)CN32)[C@H](C)O1.
What is the InChIKey of 1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is WXTAKBWBPIFLHY-AKDBYFMDSA-N. The full InChI is InChI=1S/C40H44N2O16S/c1-16-36-21(41-14-18(56-39(54-3)38(41)58-36)8-17(44)13-42-26(46)10-24(59-4)37(42)51)9-27(55-16)57-23-12-40(52,25(45)15-43)11-20-29(23)35(50)31-30(33(20)48)32(47)19-6-5-7-22(53-2)28(19)34(31)49/h5-7,16,18,21,23-24,27,36,38-39,43,48,50,52H,8-15H2,1-4H3/t16-,18?,21-,23-,24?,27-,36+,38+,39-,40-/m0/s1.
What are the key properties of 1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione?
1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 840.86 g/mol, XLogP of 0.53, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 58203568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).