[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

C30H31F3N2O10 — CID 162419549

IUPAC[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](O[C@H]2C[C@](N)(C(C)=O)CC3=C(O)C4C(=O)c5ccccc5C(=O)C4C(O)=C32)O[C@H]1C
InChIInChI=1S/C30H31F3N2O10/c1-11-27(44-13(3)37)17(35-28(42)30(31,32)33)8-19(43-11)45-18-10-29(34,12(2)36)9-16-20(18)26(41)22-21(25(16)40)23(38)14-6-4-5-7-15(14)24(22)39/h4-7,11,17-19,21-22,27,40-41H,8-10,34H2,1-3H3,(H,35,42)/t11-,17-,18-,19-,21?,22?,27+,29-/m0/s1
InChIKeyITVMKPSJTUDXAT-VQUQXOATSA-N
MW636.58 g/mol
LogP2.52
Rot. Bonds5

About [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 162419549) has the molecular formula C30H31F3N2O10 and a molecular weight of 636.58 g/mol. Its IUPAC name is [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
PubChem CID162419549
Molecular FormulaC30H31F3N2O10
Molecular Weight636.58 g/mol
Exact Mass636.19
IUPAC Name[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](O[C@H]2C[C@](N)(C(C)=O)CC3=C(O)C4C(=O)c5ccccc5C(=O)C4C(O)=C32)O[C@H]1C
InChIInChI=1S/C30H31F3N2O10/c1-11-27(44-13(3)37)17(35-28(42)30(31,32)33)8-19(43-11)45-18-10-29(34,12(2)36)9-16-20(18)26(41)22-21(25(16)40)23(38)14-6-4-5-7-15(14)24(22)39/h4-7,11,17-19,21-22,27,40-41H,8-10,34H2,1-3H3,(H,35,42)/t11-,17-,18-,19-,21?,22?,27+,29-/m0/s1
InChIKeyITVMKPSJTUDXAT-VQUQXOATSA-N
XLogP2.52
TPSA191.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.58
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate with MolForge

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Related Compounds

[(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
(7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
CID 162419548
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
[(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 102013077
[(2S,3R,4R,6S)-6-hydroxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 15143831
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
[6-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 58767002
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-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 2-naphthalen-1-ylselanylacetate
CID 86566565
[(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
[(2S,3R,4S,6R)-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-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate
CID 165366127

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 162419549) is [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](O[C@H]2C[C@](N)(C(C)=O)CC3=C(O)C4C(=O)c5ccccc5C(=O)C4C(O)=C32)O[C@H]1C.
What is the InChIKey of [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The InChIKey is ITVMKPSJTUDXAT-VQUQXOATSA-N. The full InChI is InChI=1S/C30H31F3N2O10/c1-11-27(44-13(3)37)17(35-28(42)30(31,32)33)8-19(43-11)45-18-10-29(34,12(2)36)9-16-20(18)26(41)22-21(25(16)40)23(38)14-6-4-5-7-15(14)24(22)39/h4-7,11,17-19,21-22,27,40-41H,8-10,34H2,1-3H3,(H,35,42)/t11-,17-,18-,19-,21?,22?,27+,29-/m0/s1.
What are the key properties of [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 636.58 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3-amino-5,12-dihydroxy-6,11-dioxo-2,4,5a,11a-tetrahydro-1H-tetracen-1-yl]oxy]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 162419549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).