6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid

C28H30O10 — CID 162829653

IUPAC6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@]5(O)CCC[C@@H]5C[C@@H]5C=C[C@@]3(O)[C@@H](O)[C@@]45O)c2c1O
InChIInChI=1S/C28H30O10/c1-12-8-14-9-15(22(31)32)10-18(20(14)21(30)19(12)13(2)29)37-25-27(35)7-5-17-11-16-4-3-6-26(16,34)24(38-25)28(17,36)23(27)33/h5,7-10,16-17,23-25,30,33-36H,3-4,6,11H2,1-2H3,(H,31,32)/t16-,17+,23-,24-,25-,26+,27-,28-/m1/s1
InChIKeySSEMOQBQVVZFHR-VZEWFIEFSA-N
MW526.54 g/mol
LogP1.80
Rot. Bonds4

About 6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid

6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid (PubChem CID 162829653) has the molecular formula C28H30O10 and a molecular weight of 526.54 g/mol. Its IUPAC name is 6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid
PubChem CID162829653
Molecular FormulaC28H30O10
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Name6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@]5(O)CCC[C@@H]5C[C@@H]5C=C[C@@]3(O)[C@@H](O)[C@@]45O)c2c1O
InChIInChI=1S/C28H30O10/c1-12-8-14-9-15(22(31)32)10-18(20(14)21(30)19(12)13(2)29)37-25-27(35)7-5-17-11-16-4-3-6-26(16,34)24(38-25)28(17,36)23(27)33/h5,7-10,16-17,23-25,30,33-36H,3-4,6,11H2,1-2H3,(H,31,32)/t16-,17+,23-,24-,25-,26+,27-,28-/m1/s1
InChIKeySSEMOQBQVVZFHR-VZEWFIEFSA-N
XLogP1.80
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 51.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-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

Related Compounds

Senna
CID 73111
Mithramycin
CID 163659
Sennoside B
CID 91440
Chromomycin A3
CID 656673
Sennosides
CID 5199
Emodin-8-glucoside
CID 99649
Chartreusin
CID 5281394
Olivomycin A
CID 122806
Lucidin primeveroside
CID 160180
Mithramycin a
CID 5284610
Sennoside
CID 656822
Cleistanthin A
CID 4485134

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid?
The IUPAC name of 6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid (CID 162829653) is 6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid is CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@]5(O)CCC[C@@H]5C[C@@H]5C=C[C@@]3(O)[C@@H](O)[C@@]45O)c2c1O.
What is the InChIKey of 6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid?
The InChIKey is SSEMOQBQVVZFHR-VZEWFIEFSA-N. The full InChI is InChI=1S/C28H30O10/c1-12-8-14-9-15(22(31)32)10-18(20(14)21(30)19(12)13(2)29)37-25-27(35)7-5-17-11-16-4-3-6-26(16,34)24(38-25)28(17,36)23(27)33/h5,7-10,16-17,23-25,30,33-36H,3-4,6,11H2,1-2H3,(H,31,32)/t16-,17+,23-,24-,25-,26+,27-,28-/m1/s1.
What are the key properties of 6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid?
6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid has a molecular weight of 526.54 g/mol, XLogP of 1.80, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 162829653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).