[(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-(4-nitrophenyl)carbamate

C34H30F3N3O13 — CID 88696976

IUPAC[(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-(4-nitrophenyl)carbamate
SMILESC[C@@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C34H30F3N3O13/c1-14-26(41)20(39-31(46)34(35,36)37)10-22(52-14)53-21-12-33(48,13-51-32(47)38-15-6-8-16(9-7-15)40(49)50)11-19-23(21)30(45)25-24(29(19)44)27(42)17-4-2-3-5-18(17)28(25)43/h2-9,14,20-22,26,41,44-45,48H,10-13H2,1H3,(H,38,47)(H,39,46)/t14-,20-,21-,22-,26+,33-/m0/s1
InChIKeyYYNBGHKXWBBCIM-VLZWKYGRSA-N
MW745.62 g/mol
LogP3.31
Rot. Bonds7

About [(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-(4-nitrophenyl)carbamate

[(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-(4-nitrophenyl)carbamate (PubChem CID 88696976) has the molecular formula C34H30F3N3O13 and a molecular weight of 745.62 g/mol. Its IUPAC name is [(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-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(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-(4-nitrophenyl)carbamate
PubChem CID88696976
Molecular FormulaC34H30F3N3O13
Molecular Weight745.62 g/mol
Exact Mass745.17
IUPAC Name[(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-(4-nitrophenyl)carbamate
SMILESC[C@@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C34H30F3N3O13/c1-14-26(41)20(39-31(46)34(35,36)37)10-22(52-14)53-21-12-33(48,13-51-32(47)38-15-6-8-16(9-7-15)40(49)50)11-19-23(21)30(45)25-24(29(19)44)27(42)17-4-2-3-5-18(17)28(25)43/h2-9,14,20-22,26,41,44-45,48H,10-13H2,1H3,(H,38,47)(H,39,46)/t14-,20-,21-,22-,26+,33-/m0/s1
InChIKeyYYNBGHKXWBBCIM-VLZWKYGRSA-N
XLogP3.31
TPSA244.09 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.62
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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-(4-nitrophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-(4-nitrophenyl)carbamate?
The IUPAC name of [(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-(4-nitrophenyl)carbamate (CID 88696976) is [(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-(4-nitrophenyl)carbamate.
What is the SMILES notation for [(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-(4-nitrophenyl)carbamate?
The canonical SMILES for [(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-(4-nitrophenyl)carbamate is C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O.
What is the InChIKey of [(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-(4-nitrophenyl)carbamate?
The InChIKey is YYNBGHKXWBBCIM-VLZWKYGRSA-N. The full InChI is InChI=1S/C34H30F3N3O13/c1-14-26(41)20(39-31(46)34(35,36)37)10-22(52-14)53-21-12-33(48,13-51-32(47)38-15-6-8-16(9-7-15)40(49)50)11-19-23(21)30(45)25-24(29(19)44)27(42)17-4-2-3-5-18(17)28(25)43/h2-9,14,20-22,26,41,44-45,48H,10-13H2,1H3,(H,38,47)(H,39,46)/t14-,20-,21-,22-,26+,33-/m0/s1.
What are the key properties of [(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-(4-nitrophenyl)carbamate?
[(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-(4-nitrophenyl)carbamate has a molecular weight of 745.62 g/mol, XLogP of 3.31, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(4-nitrophenyl)carbamate is sourced from PubChem (CID 88696976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).