[(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate

C34H28F3NO8 — CID 88671130

IUPAC[(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
SMILESC[C@@H]1O[C@@H](CC2=CCc3c(O)c4c(c(O)c3C2)C(=O)c2ccccc2C4=O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C34H28F3NO8/c1-16-31(46-32(43)18-7-3-2-4-8-18)24(38-33(44)34(35,36)37)15-19(45-16)13-17-11-12-22-23(14-17)30(42)26-25(29(22)41)27(39)20-9-5-6-10-21(20)28(26)40/h2-11,16,19,24,31,41-42H,12-15H2,1H3,(H,38,44)/t16-,19-,24-,31+/m0/s1
InChIKeyFBYCABYLNDSDRK-OTRISYOFSA-N
MW635.59 g/mol
LogP4.74
Rot. Bonds5

About [(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate

[(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate (PubChem CID 88671130) has the molecular formula C34H28F3NO8 and a molecular weight of 635.59 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
PubChem CID88671130
Molecular FormulaC34H28F3NO8
Molecular Weight635.59 g/mol
Exact Mass635.18
IUPAC Name[(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
SMILESC[C@@H]1O[C@@H](CC2=CCc3c(O)c4c(c(O)c3C2)C(=O)c2ccccc2C4=O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C34H28F3NO8/c1-16-31(46-32(43)18-7-3-2-4-8-18)24(38-33(44)34(35,36)37)15-19(45-16)13-17-11-12-22-23(14-17)30(42)26-25(29(22)41)27(39)20-9-5-6-10-21(20)28(26)40/h2-11,16,19,24,31,41-42H,12-15H2,1H3,(H,38,44)/t16-,19-,24-,31+/m0/s1
InChIKeyFBYCABYLNDSDRK-OTRISYOFSA-N
XLogP4.74
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 88673720
[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 165429105
(2S,3S,4S,6S)-3-benzoyloxy-6-methoxy-4-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylic acid
CID 11618063
2,2,2-trifluoro-N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(hydroxymethyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 88679314
[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88671305
N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 88679176
2-[(2R,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl N-phenylcarbamate
CID 88726143
[(2S,3R,4S,6R)-6-[(1'S,4S)-5',12'-dihydroxy-2,2-dimethyl-6',11'-dioxospiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-tetracene]-1'-yl]oxy-2-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] benzoate
CID 10349954
2-[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-5-methoxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl acetate
CID 88695511
2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide
CID 88671182
[(2R,3R,4S,6R)-6-chloro-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88696217
[(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-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-methylcarbamate
CID 88696260

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate (CID 88671130) is [(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate is C[C@@H]1O[C@@H](CC2=CCc3c(O)c4c(c(O)c3C2)C(=O)c2ccccc2C4=O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The InChIKey is FBYCABYLNDSDRK-OTRISYOFSA-N. The full InChI is InChI=1S/C34H28F3NO8/c1-16-31(46-32(43)18-7-3-2-4-8-18)24(38-33(44)34(35,36)37)15-19(45-16)13-17-11-12-22-23(14-17)30(42)26-25(29(22)41)27(39)20-9-5-6-10-21(20)28(26)40/h2-11,16,19,24,31,41-42H,12-15H2,1H3,(H,38,44)/t16-,19-,24-,31+/m0/s1.
What are the key properties of [(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
[(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate has a molecular weight of 635.59 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate is sourced from PubChem (CID 88671130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).