Estriol

• CAS: 50-27-1
• Catalog Number: ACM50271
• Category: Steroidal Compounds
• Molecular Weight: 288.38
• Molecular Formula: C18H24O3
• Synonyms: Acifemine
• IUPAC Name: (8R,9S,13S,14S,16R,17R)-13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
• SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
• InChI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
• InChI Key: PROQIPRRNZUXQM-ZXXIGWHRSA-N
• Boiling Point: 370.61 °C
• Melting Point: 280-282 °C(lit.)
• Flash Point: 9 °C
• Density: 1.27 g/cm³
• Solubility: Slightly soluble in ethyl ether, benzene, trifluoroacetic acid, very soluble in pyridine
• Appearance: Solid
• Storage: 2-8 °C
• Complexity: 411
• EC Number: 200-022-2
• Exact Mass: 288.17254462
• Hazard Statements: T: Toxic
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
• Monoisotopic Mass: 288.17254462
• Safety Description: 53-22-36/37/39-45-36/37
• Topological Polar Surface Area: 60.7 Ų
• WGK Germany: 3

Custom Q&A

What is the molecular formula of estriol?

The molecular formula of estriol is C18H24O3.

What is the molecular weight of estriol?

The molecular weight of estriol is 288.4 g/mol.

What is the IUPAC name of estriol?

The IUPAC name of estriol is (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol.

What is the InChI of estriol?

The InChI of estriol is InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1.

What is the InChIKey of estriol?

The InChIKey of estriol is PROQIPRRNZUXQM-ZXXIGWHRSA-N.

What is the canonical SMILES of estriol?

The canonical SMILES of estriol is CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O.

What is the CAS number of estriol?

The CAS number of estriol is 50-27-1.

What is the UNII of estriol?

The UNII of estriol is FB33469R8E.

What is the ChEMBL ID of estriol?

The ChEMBL ID of estriol is CHEMBL193482.

Where can estriol be found in nature?

Estriol can be found in Arabidopsis thaliana, Sarcophaga bullata, and Homo sapiens.