[(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate

C32H33NO17 — CID 90207021

IUPAC[(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)N[C@@H]1C(O)OC(COC(=O)c2cc(OC(C)=O)c3c(c2)C(=O)c2cccc(OC(C)=O)c2C3=O)[C@@H](O)[C@@H]1OC1OC[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H33NO17/c1-11(34)33-23-29(50-32-28(42)25(39)17(37)9-46-32)26(40)20(49-31(23)44)10-45-30(43)14-7-16-22(19(8-14)48-13(3)36)27(41)21-15(24(16)38)5-4-6-18(21)47-12(2)35/h4-8,17,20,23,25-26,28-29,31-32,37,39-40,42,44H,9-10H2,1-3H3,(H,33,34)/t17-,20?,23+,25+,26-,28+,29-,31?,32?/m1/s1
InChIKeySAEALYINUDRMDW-ROYAFJIKSA-N
MW703.61 g/mol
LogP-2.12
Rot. Bonds8

About [(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate

[(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 90207021) has the molecular formula C32H33NO17 and a molecular weight of 703.61 g/mol. Its IUPAC name is [(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID90207021
Molecular FormulaC32H33NO17
Molecular Weight703.61 g/mol
Exact Mass703.17
IUPAC Name[(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)N[C@@H]1C(O)OC(COC(=O)c2cc(OC(C)=O)c3c(c2)C(=O)c2cccc(OC(C)=O)c2C3=O)[C@@H](O)[C@@H]1OC1OC[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C32H33NO17/c1-11(34)33-23-29(50-32-28(42)25(39)17(37)9-46-32)26(40)20(49-31(23)44)10-45-30(43)14-7-16-22(19(8-14)48-13(3)36)27(41)21-15(24(16)38)5-4-6-18(21)47-12(2)35/h4-8,17,20,23,25-26,28-29,31-32,37,39-40,42,44H,9-10H2,1-3H3,(H,33,34)/t17-,20?,23+,25+,26-,28+,29-,31?,32?/m1/s1
InChIKeySAEALYINUDRMDW-ROYAFJIKSA-N
XLogP-2.12
TPSA270.98 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.61
LogP ≤ 5-2.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate with MolForge

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Related Compounds

cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224214
N-[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]acetamide
CID 91856358
[4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224196
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 14393274
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 171123290
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91859337
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-3-yl]acetamide
CID 146015578
[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 156616040
N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 78052675
[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
CID 152756049
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71297502
[(2R,3R,4S,5R,6R)-6-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 154824113

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate (CID 90207021) is [(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate is CC(=O)N[C@@H]1C(O)OC(COC(=O)c2cc(OC(C)=O)c3c(c2)C(=O)c2cccc(OC(C)=O)c2C3=O)[C@@H](O)[C@@H]1OC1OC[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is SAEALYINUDRMDW-ROYAFJIKSA-N. The full InChI is InChI=1S/C32H33NO17/c1-11(34)33-23-29(50-32-28(42)25(39)17(37)9-46-32)26(40)20(49-31(23)44)10-45-30(43)14-7-16-22(19(8-14)48-13(3)36)27(41)21-15(24(16)38)5-4-6-18(21)47-12(2)35/h4-8,17,20,23,25-26,28-29,31-32,37,39-40,42,44H,9-10H2,1-3H3,(H,33,34)/t17-,20?,23+,25+,26-,28+,29-,31?,32?/m1/s1.
What are the key properties of [(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate?
[(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 703.61 g/mol, XLogP of -2.12, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-5-acetamido-3,6-dihydroxy-4-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 90207021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).