[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate

C34H32O15 — CID 23260644

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate
SMILESC#C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C34H32O15/c1-6-34(43)11-20-23(29(42)25-24(28(20)41)26(39)18-9-7-8-10-19(18)27(25)40)21(12-34)48-33-32(47-17(5)38)31(46-16(4)37)30(45-15(3)36)22(49-33)13-44-14(2)35/h1,7-10,21-22,30-33,41-43H,11-13H2,2-5H3/t21-,22+,30+,31-,32+,33+,34-/m0/s1
InChIKeyPFKRFONYRAJKLH-MIHKXDMQSA-N
MW680.62 g/mol
LogP1.32
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 23260644) has the molecular formula C34H32O15 and a molecular weight of 680.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID23260644
Molecular FormulaC34H32O15
Molecular Weight680.62 g/mol
Exact Mass680.17
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate
SMILESC#C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C34H32O15/c1-6-34(43)11-20-23(29(42)25-24(28(20)41)26(39)18-9-7-8-10-19(18)27(25)40)21(12-34)48-33-32(47-17(5)38)31(46-16(4)37)30(45-15(3)36)22(49-33)13-44-14(2)35/h1,7-10,21-22,30-33,41-43H,11-13H2,2-5H3/t21-,22+,30+,31-,32+,33+,34-/m0/s1
InChIKeyPFKRFONYRAJKLH-MIHKXDMQSA-N
XLogP1.32
TPSA218.49 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.62
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 163069182
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
methyl (1R,2R,4S)-4-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 90672096
[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11828773
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 124898975
[3,4,5-triacetyloxy-6-(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 4300597
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 51667228
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 162998731

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate (CID 23260644) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate is C#C[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is PFKRFONYRAJKLH-MIHKXDMQSA-N. The full InChI is InChI=1S/C34H32O15/c1-6-34(43)11-20-23(29(42)25-24(28(20)41)26(39)18-9-7-8-10-19(18)27(25)40)21(12-34)48-33-32(47-17(5)38)31(46-16(4)37)30(45-15(3)36)22(49-33)13-44-14(2)35/h1,7-10,21-22,30-33,41-43H,11-13H2,2-5H3/t21-,22+,30+,31-,32+,33+,34-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 680.62 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 23260644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).