[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate

C34H30ClF3N2O11 — CID 57265917

IUPAC[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate
SMILESC[C@H]1O[C@@H](O[C@H]2CC(O)(COC(=O)Nc3ccc(Cl)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/C34H30ClF3N2O11/c1-14-26(41)20(40-31(46)34(36,37)38)10-22(50-14)51-21-12-33(48,13-49-32(47)39-16-8-6-15(35)7-9-16)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,39,47)(H,40,46)/t14-,20+,21+,22+,26+,33?/m1/s1
InChIKeyZWEQXONHPLJMNB-FQPVCRMJSA-N
MW735.06 g/mol
LogP4.05
Rot. Bonds6

About [(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate

[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate (PubChem CID 57265917) has the molecular formula C34H30ClF3N2O11 and a molecular weight of 735.06 g/mol. Its IUPAC name is [(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate
PubChem CID57265917
Molecular FormulaC34H30ClF3N2O11
Molecular Weight735.06 g/mol
Exact Mass734.15
IUPAC Name[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate
SMILESC[C@H]1O[C@@H](O[C@H]2CC(O)(COC(=O)Nc3ccc(Cl)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/C34H30ClF3N2O11/c1-14-26(41)20(40-31(46)34(36,37)38)10-22(50-14)51-21-12-33(48,13-49-32(47)39-16-8-6-15(35)7-9-16)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,39,47)(H,40,46)/t14-,20+,21+,22+,26+,33?/m1/s1
InChIKeyZWEQXONHPLJMNB-FQPVCRMJSA-N
XLogP4.05
TPSA200.95 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.06
LogP ≤ 54.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate?
The IUPAC name of [(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate (CID 57265917) is [(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate.
What is the SMILES notation for [(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate?
The canonical SMILES for [(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate is C[C@H]1O[C@@H](O[C@H]2CC(O)(COC(=O)Nc3ccc(Cl)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 [(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate?
The InChIKey is ZWEQXONHPLJMNB-FQPVCRMJSA-N. The full InChI is InChI=1S/C34H30ClF3N2O11/c1-14-26(41)20(40-31(46)34(36,37)38)10-22(50-14)51-21-12-33(48,13-49-32(47)39-16-8-6-15(35)7-9-16)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,39,47)(H,40,46)/t14-,20+,21+,22+,26+,33?/m1/s1.
What are the key properties of [(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate?
[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate has a molecular weight of 735.06 g/mol, XLogP of 4.05, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-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-chlorophenyl)carbamate is sourced from PubChem (CID 57265917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).