(1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

About (1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

(1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid (PubChem CID 91290519) has the molecular formula C28H38O10 and a molecular weight of 534.60 g/mol. Its IUPAC name is (1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid.

Molecular Properties

Compound Name	(1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
PubChem CID	91290519
Molecular Formula	C28H38O10
Molecular Weight	534.60 g/mol
Exact Mass	534.25
IUPAC Name	(1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
SMILES	CO[C@H]1C=C/C=C/C=C/C=C\C[C@@H](C)OC(=O)/C=C\[C@H]2O[C@@H]2C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C1)O2
InChI	InChI=1S/C28H38O10/c1-18-10-8-6-4-3-5-7-9-11-20(35-2)15-24-26(27(32)33)21(30)17-28(34,38-24)16-19(29)14-23-22(37-23)12-13-25(31)36-18/h3-9,11-13,18-24,26,29-30,34H,10,14-17H2,1-2H3,(H,32,33)/b4-3+,7-5+,8-6-,11-9?,13-12-/t18-,19+,20+,21+,22-,23-,24+,26-,28-/m1/s1
InChIKey	BSNMIUODEJAFEQ-BOADAESNSA-N
XLogP	1.96
TPSA	155.28 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	2
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid?

The IUPAC name of (1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid (CID 91290519) is (1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid.

What is the SMILES notation for (1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid?

The canonical SMILES for (1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid is CO[C@H]1C=C/C=C/C=C/C=C\C[C@@H](C)OC(=O)/C=C\[C@H]2O[C@@H]2C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C1)O2.

What is the InChIKey of (1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid?

The InChIKey is BSNMIUODEJAFEQ-BOADAESNSA-N. The full InChI is InChI=1S/C28H38O10/c1-18-10-8-6-4-3-5-7-9-11-20(35-2)15-24-26(27(32)33)21(30)17-28(34,38-24)16-19(29)14-23-22(37-23)12-13-25(31)36-18/h3-9,11-13,18-24,26,29-30,34H,10,14-17H2,1-2H3,(H,32,33)/b4-3+,7-5+,8-6-,11-9?,13-12-/t18-,19+,20+,21+,22-,23-,24+,26-,28-/m1/s1.

What are the key properties of (1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid?

(1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid has a molecular weight of 534.60 g/mol, XLogP of 1.96, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,7R,8E,12R,14E,16E,18E,22R,24S,25R,26S)-1,3,26-trihydroxy-22-methoxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid is sourced from PubChem (CID 91290519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).