6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid

C30H42O11 — CID 162824127

IUPAC6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid
SMILESCCCCCC[C@H](C)CC[C@@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)O[C@@H]1CO
InChIInChI=1S/C30H42O11/c1-5-6-7-8-9-15(2)10-11-30(39)21(14-31)41-29(26(35)27(30)36)40-20-13-18(28(37)38)12-19-23(20)25(34)22(17(4)32)16(3)24(19)33/h12-13,15,21,26-27,29,31,33-36,39H,5-11,14H2,1-4H3,(H,37,38)/t15-,21+,26+,27+,29+,30-/m0/s1
InChIKeySAGPAVZESWGZDL-KQKJEWIESA-N
MW578.66 g/mol
LogP3.40
Rot. Bonds13

About 6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid

6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid (PubChem CID 162824127) has the molecular formula C30H42O11 and a molecular weight of 578.66 g/mol. Its IUPAC name is 6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid
PubChem CID162824127
Molecular FormulaC30H42O11
Molecular Weight578.66 g/mol
Exact Mass578.27
IUPAC Name6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid
SMILESCCCCCC[C@H](C)CC[C@@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)O[C@@H]1CO
InChIInChI=1S/C30H42O11/c1-5-6-7-8-9-15(2)10-11-30(39)21(14-31)41-29(26(35)27(30)36)40-20-13-18(28(37)38)12-19-23(20)25(34)22(17(4)32)16(3)24(19)33/h12-13,15,21,26-27,29,31,33-36,39H,5-11,14H2,1-4H3,(H,37,38)/t15-,21+,26+,27+,29+,30-/m0/s1
InChIKeySAGPAVZESWGZDL-KQKJEWIESA-N
XLogP3.40
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 53.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid?
The IUPAC name of 6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid (CID 162824127) is 6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid?
The canonical SMILES for 6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid is CCCCCC[C@H](C)CC[C@@]1(O)[C@H](O)[C@@H](O)[C@H](Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)O[C@@H]1CO.
What is the InChIKey of 6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid?
The InChIKey is SAGPAVZESWGZDL-KQKJEWIESA-N. The full InChI is InChI=1S/C30H42O11/c1-5-6-7-8-9-15(2)10-11-30(39)21(14-31)41-29(26(35)27(30)36)40-20-13-18(28(37)38)12-19-23(20)25(34)22(17(4)32)16(3)24(19)33/h12-13,15,21,26-27,29,31,33-36,39H,5-11,14H2,1-4H3,(H,37,38)/t15-,21+,26+,27+,29+,30-/m0/s1.
What are the key properties of 6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid?
6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid has a molecular weight of 578.66 g/mol, XLogP of 3.40, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5,8-dihydroxy-7-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(3S)-3-methylnonyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 162824127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).