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

C39H42N2O16S — CID 58203685

IUPAC3-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
SMILESCO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OCC(=O)CN4C(=O)CC(SC)C4=O)cccc3C5=O)C[C@@H]12
InChIInChI=1S/C39H42N2O16S/c1-16-35-20(40-7-8-53-38(52-2)37(40)57-35)9-26(55-16)56-22-12-39(51,24(44)14-42)11-19-28(22)34(49)30-29(32(19)47)31(46)18-5-4-6-21(27(18)33(30)48)54-15-17(43)13-41-25(45)10-23(58-3)36(41)50/h4-6,16,20,22-23,26,35,37-38,42,47,49,51H,7-15H2,1-3H3/t16-,20-,22-,23?,26-,35+,37+,38-,39-/m0/s1
InChIKeySHWWISVQQXLDHG-YWDDHQIDSA-N
MW826.83 g/mol
LogP0.14
Rot. Bonds11

About 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

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 (PubChem CID 58203685) has the molecular formula C39H42N2O16S and a molecular weight of 826.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID58203685
Molecular FormulaC39H42N2O16S
Molecular Weight826.83 g/mol
Exact Mass826.23
IUPAC Name3-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
SMILESCO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OCC(=O)CN4C(=O)CC(SC)C4=O)cccc3C5=O)C[C@@H]12
InChIInChI=1S/C39H42N2O16S/c1-16-35-20(40-7-8-53-38(52-2)37(40)57-35)9-26(55-16)56-22-12-39(51,24(44)14-42)11-19-28(22)34(49)30-29(32(19)47)31(46)18-5-4-6-21(27(18)33(30)48)54-15-17(43)13-41-25(45)10-23(58-3)36(41)50/h4-6,16,20,22-23,26,35,37-38,42,47,49,51H,7-15H2,1-3H3/t16-,20-,22-,23?,26-,35+,37+,38-,39-/m0/s1
InChIKeySHWWISVQQXLDHG-YWDDHQIDSA-N
XLogP0.14
TPSA245.20 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.83
LogP ≤ 50.14
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 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 with MolForge

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Related Compounds

(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
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
(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-methylbutanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 130316640
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(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-methylbutanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 134368797
(7S,9S)-6,9,11-trihydroxy-4-methoxy-9-(2-methoxyethanimidoyl)-7-[[(2S,6S,7S,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 155401873
(7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 67953031
6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one
CID 177209511
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-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]-7,8,10,12-tetrahydrotetracen-5-one
CID 154731140
(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
(7S,9S)-9-acetyl-6,9,11-trihydroxy-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]-8,10-dihydro-7H-tetracene-5,12-dione
CID 67953028
2-[1-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]cyclohexyl]oxyacetic acid
CID 59184940

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OCC(=O)CN4C(=O)CC(SC)C4=O)cccc3C5=O)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is SHWWISVQQXLDHG-YWDDHQIDSA-N. The full InChI is InChI=1S/C39H42N2O16S/c1-16-35-20(40-7-8-53-38(52-2)37(40)57-35)9-26(55-16)56-22-12-39(51,24(44)14-42)11-19-28(22)34(49)30-29(32(19)47)31(46)18-5-4-6-21(27(18)33(30)48)54-15-17(43)13-41-25(45)10-23(58-3)36(41)50/h4-6,16,20,22-23,26,35,37-38,42,47,49,51H,7-15H2,1-3H3/t16-,20-,22-,23?,26-,35+,37+,38-,39-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 826.83 g/mol, XLogP of 0.14, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58203685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).