N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

C29H30F3NO10 — CID 162604713

IUPACN-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2)CC(O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(O)C(C)O1
InChIInChI=1S/C29H30F3NO10/c1-11-23(35)16(33-27(39)29(30,31)32)8-19(42-11)43-18-10-28(40,12(2)34)9-15-21(18)26(38)22-14(24(15)36)7-13-5-4-6-17(41-3)20(13)25(22)37/h4-6,11,16,18-19,23,35-36,38,40H,7-10H2,1-3H3,(H,33,39)/t11?,16?,18-,19?,23?,28?/m0/s1
InChIKeyPBGAJTKULKVRGU-OYWKMVFRSA-N
MW609.55 g/mol
LogP2.11
Rot. Bonds5

About N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 162604713) has the molecular formula C29H30F3NO10 and a molecular weight of 609.55 g/mol. Its IUPAC name is N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID162604713
Molecular FormulaC29H30F3NO10
Molecular Weight609.55 g/mol
Exact Mass609.18
IUPAC NameN-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2)CC(O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(O)C(C)O1
InChIInChI=1S/C29H30F3NO10/c1-11-23(35)16(33-27(39)29(30,31)32)8-19(42-11)43-18-10-28(40,12(2)34)9-15-21(18)26(38)22-14(24(15)36)7-13-5-4-6-17(41-3)20(13)25(22)37/h4-6,11,16,18-19,23,35-36,38,40H,7-10H2,1-3H3,(H,33,39)/t11?,16?,18-,19?,23?,28?/m0/s1
InChIKeyPBGAJTKULKVRGU-OYWKMVFRSA-N
XLogP2.11
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.55
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide;N-[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-oxooxan-4-yl]-2,2,2-trifluoroacetamide;methanol
CID 158907576
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
N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2-oxopropanamide
CID 10984840
9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 14674830
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
N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 140868304
[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2S,4S,5R,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate
CID 57129391
[(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
N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]formamide
CID 14844814
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,5S,6S)-5-hydroxy-6-methyl-4-(methylsulfanylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 144625709
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate
CID 175316200
[2-oxo-2-[(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-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 11286088

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 162604713) is N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2)CC(O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)C(F)(F)F)C(O)C(C)O1.
What is the InChIKey of N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is PBGAJTKULKVRGU-OYWKMVFRSA-N. The full InChI is InChI=1S/C29H30F3NO10/c1-11-23(35)16(33-27(39)29(30,31)32)8-19(42-11)43-18-10-28(40,12(2)34)9-15-21(18)26(38)22-14(24(15)36)7-13-5-4-6-17(41-3)20(13)25(22)37/h4-6,11,16,18-19,23,35-36,38,40H,7-10H2,1-3H3,(H,33,39)/t11?,16?,18-,19?,23?,28?/m0/s1.
What are the key properties of N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 609.55 g/mol, XLogP of 2.11, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(1S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-11-oxo-1,2,4,6-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162604713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).