Echinocystic Acid

• Catalog Number: ACM510305
• Product Name: Echinocystic Acid
• CAS: 510-30-5
• Category: Heterocyclic Organic Compound
• Synonyms: 3β,16α-Dihydroxyolean-12-en-28-oic acid
• IUPAC Name: (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• Molecular Weight: 472.71
• Molecular Formula: C30H48O4
• Canonical SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O
• InChI: InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1
• InChI Key: YKOPWPOFWMYZJZ-PRIAQAIDSA-N
• Boiling Point: 585.0±50.0 °C
• Melting Point: 299-300 °C
• Density: 1.14 g/ml
• Appearance: Powder
• pKa: 4.43±0.70

Custom Q&A

What is the molecular formula of Echinocystic acid?

The molecular formula of Echinocystic acid is C30H48O4.

What is the molecular weight of Echinocystic acid?

The molecular weight of Echinocystic acid is 472.7 g/mol.

Is Echinocystic acid a natural product?

Yes, Echinocystic acid is a natural product found in Cucurbita foetidissima, Eclipta alba, and other organisms.

What is the IUPAC name of Echinocystic acid?

The IUPAC name of Echinocystic acid is (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the Canonical SMILES of Echinocystic acid?

The Canonical SMILES of Echinocystic acid is CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C.

What is the InChIKey of Echinocystic acid?

The InChIKey of Echinocystic acid is YKOPWPOFWMYZJZ-PRIAQAIDSA-N.

What is the CAS number of Echinocystic acid?

The CAS number of Echinocystic acid is 510-30-5.

Which database contains information about the occurrence of Echinocystic acid in natural products?

LOTUS - the natural products occurrence database contains information about the occurrence of Echinocystic acid in natural products.

What is the XLogP3-AA value of Echinocystic acid?

The XLogP3-AA value of Echinocystic acid is 6.9.

What is the hydrogen bond donor count of Echinocystic acid?

The hydrogen bond donor count of Echinocystic acid is 3.