2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid

C27H32O11 — CID 22853406

IUPAC2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid
SMILESCOc1cc(C)c2c(OC)c3c(OC)c([C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)cc(OC)c3c(OC)c2c1C(=O)O
InChIInChI=1S/C27H32O11/c1-10-8-13(33-3)17(27(31)32)18-15(10)25(36-6)19-16(26(18)37-7)14(34-4)9-12(23(19)35-5)24-22(30)21(29)20(28)11(2)38-24/h8-9,11,20-22,24,28-30H,1-7H3,(H,31,32)/t11-,20+,21+,22-,24+/m0/s1
InChIKeyQCRKNYVMMYUHBQ-SWXBFFLVSA-N
MW532.54 g/mol
LogP2.59
Rot. Bonds7

About 2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid

2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid (PubChem CID 22853406) has the molecular formula C27H32O11 and a molecular weight of 532.54 g/mol. Its IUPAC name is 2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid.

Molecular Properties

Compound Name2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid
PubChem CID22853406
Molecular FormulaC27H32O11
Molecular Weight532.54 g/mol
Exact Mass532.19
IUPAC Name2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid
SMILESCOc1cc(C)c2c(OC)c3c(OC)c([C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)cc(OC)c3c(OC)c2c1C(=O)O
InChIInChI=1S/C27H32O11/c1-10-8-13(33-3)17(27(31)32)18-15(10)25(36-6)19-16(26(18)37-7)14(34-4)9-12(23(19)35-5)24-22(30)21(29)20(28)11(2)38-24/h8-9,11,20-22,24,28-30H,1-7H3,(H,31,32)/t11-,20+,21+,22-,24+/m0/s1
InChIKeyQCRKNYVMMYUHBQ-SWXBFFLVSA-N
XLogP2.59
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid?
The IUPAC name of 2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid (CID 22853406) is 2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid.
What is the SMILES notation for 2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid?
The canonical SMILES for 2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid is COc1cc(C)c2c(OC)c3c(OC)c([C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)cc(OC)c3c(OC)c2c1C(=O)O.
What is the InChIKey of 2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid?
The InChIKey is QCRKNYVMMYUHBQ-SWXBFFLVSA-N. The full InChI is InChI=1S/C27H32O11/c1-10-8-13(33-3)17(27(31)32)18-15(10)25(36-6)19-16(26(18)37-7)14(34-4)9-12(23(19)35-5)24-22(30)21(29)20(28)11(2)38-24/h8-9,11,20-22,24,28-30H,1-7H3,(H,31,32)/t11-,20+,21+,22-,24+/m0/s1.
What are the key properties of 2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid?
2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid has a molecular weight of 532.54 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,9,10-pentamethoxy-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]anthracene-1-carboxylic acid is sourced from PubChem (CID 22853406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).