2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide

C35H32F3NO11S — CID 21123396

IUPAC2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
InChIInChI=1S/C35H32F3NO11S/c1-15-28(41)19(39-33(46)35(36,37)38)11-23(49-15)50-21-13-34(47,22(40)14-51-16-7-4-3-5-8-16)12-18-25(21)32(45)27-26(30(18)43)29(42)17-9-6-10-20(48-2)24(17)31(27)44/h3-10,15,19,21,23,28,41,43,45,47H,11-14H2,1-2H3,(H,39,46)/t15-,19-,21-,23-,28+,34-/m0/s1
InChIKeyYUJYIUQYCLUSIO-UQJCYSKFSA-N
MW731.70 g/mol
LogP3.52
Rot. Bonds8

About 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide

2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide (PubChem CID 21123396) has the molecular formula C35H32F3NO11S and a molecular weight of 731.70 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
PubChem CID21123396
Molecular FormulaC35H32F3NO11S
Molecular Weight731.70 g/mol
Exact Mass731.16
IUPAC Name2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
InChIInChI=1S/C35H32F3NO11S/c1-15-28(41)19(39-33(46)35(36,37)38)11-23(49-15)50-21-13-34(47,22(40)14-51-16-7-4-3-5-8-16)12-18-25(21)32(45)27-26(30(18)43)29(42)17-9-6-10-20(48-2)24(17)31(27)44/h3-10,15,19,21,23,28,41,43,45,47H,11-14H2,1-2H3,(H,39,46)/t15-,19-,21-,23-,28+,34-/m0/s1
InChIKeyYUJYIUQYCLUSIO-UQJCYSKFSA-N
XLogP3.52
TPSA188.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.70
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide with MolForge

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Related Compounds

(7R,9S)-7-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 99656263
(7R,9S)-7-[(2R,4R,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 99656265
(7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-(2-phenylsulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 99656264
N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 140868304
[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2S,4S,5R,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate
CID 57129391
N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide;N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-oxooxan-4-yl]-2,2,2-trifluoroacetamide;methanol
CID 158907576
N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 88792265
[[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] 2,2,2-trifluoroacetate
CID 174792162
N-[(2S,3R,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]acetamide
CID 23630405
CID 10509503
CID 10509503
tert-butyl N-[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 66657117
[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 11286088

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide (CID 21123396) is 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSc1ccccc1)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide?
The InChIKey is YUJYIUQYCLUSIO-UQJCYSKFSA-N. The full InChI is InChI=1S/C35H32F3NO11S/c1-15-28(41)19(39-33(46)35(36,37)38)11-23(49-15)50-21-13-34(47,22(40)14-51-16-7-4-3-5-8-16)12-18-25(21)32(45)27-26(30(18)43)29(42)17-9-6-10-20(48-2)24(17)31(27)44/h3-10,15,19,21,23,28,41,43,45,47H,11-14H2,1-2H3,(H,39,46)/t15-,19-,21-,23-,28+,34-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide?
2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide has a molecular weight of 731.70 g/mol, XLogP of 3.52, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide is sourced from PubChem (CID 21123396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).