[(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

C29H29F3N2O11 — CID 88696260

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-methylcarbamate
SMILESCNC(=O)OC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C29H29F3N2O11/c1-11-21(35)15(34-26(40)29(30,31)32)7-17(44-11)45-16-9-28(42,10-43-27(41)33-2)8-14-18(16)25(39)20-19(24(14)38)22(36)12-5-3-4-6-13(12)23(20)37/h3-6,11,15-17,21,35,38-39,42H,7-10H2,1-2H3,(H,33,41)(H,34,40)/t11-,15-,16-,17-,21+,28-/m0/s1
InChIKeySJSGIDGKMBBURH-MNSNUXSKSA-N
MW638.55 g/mol
LogP1.51
Rot. Bonds5

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-methylcarbamate

[(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 (PubChem CID 88696260) has the molecular formula C29H29F3N2O11 and a molecular weight of 638.55 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-methylcarbamate.

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-methylcarbamate
PubChem CID88696260
Molecular FormulaC29H29F3N2O11
Molecular Weight638.55 g/mol
Exact Mass638.17
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-methylcarbamate
SMILESCNC(=O)OC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C29H29F3N2O11/c1-11-21(35)15(34-26(40)29(30,31)32)7-17(44-11)45-16-9-28(42,10-43-27(41)33-2)8-14-18(16)25(39)20-19(24(14)38)22(36)12-5-3-4-6-13(12)23(20)37/h3-6,11,15-17,21,35,38-39,42H,7-10H2,1-2H3,(H,33,41)(H,34,40)/t11-,15-,16-,17-,21+,28-/m0/s1
InChIKeySJSGIDGKMBBURH-MNSNUXSKSA-N
XLogP1.51
TPSA200.95 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.55
LogP ≤ 51.51
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 [(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 with MolForge

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Related Compounds

[(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
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
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
[(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-methoxyphenyl)carbamate
CID 88703903
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-[(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,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
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
[(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate
CID 57212170
[(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(3-hydroxyphenyl)carbamate
CID 57180151
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
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 25009242

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-methylcarbamate?
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-methylcarbamate (CID 88696260) 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-methylcarbamate.
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-methylcarbamate?
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-methylcarbamate is CNC(=O)OC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.
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-methylcarbamate?
The InChIKey is SJSGIDGKMBBURH-MNSNUXSKSA-N. The full InChI is InChI=1S/C29H29F3N2O11/c1-11-21(35)15(34-26(40)29(30,31)32)7-17(44-11)45-16-9-28(42,10-43-27(41)33-2)8-14-18(16)25(39)20-19(24(14)38)22(36)12-5-3-4-6-13(12)23(20)37/h3-6,11,15-17,21,35,38-39,42H,7-10H2,1-2H3,(H,33,41)(H,34,40)/t11-,15-,16-,17-,21+,28-/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-methylcarbamate?
[(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 has a molecular weight of 638.55 g/mol, XLogP of 1.51, 5 rotatable bonds, 6 hydrogen bond donors, and 11 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-methylcarbamate is sourced from PubChem (CID 88696260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).