(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 125181
• Molecular Formular: C21H30O5
• Molecular Mass: 362.4599
• Monoisotopic Mass: 362.20932406
• SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@H](C(=O)CO)CC[C@H]4[C@@H]3CC2)CO)(C)CC1
• Canonical SMILES: OCC(=O)[C@H]1CC[C@@H]2[C@]1(CO)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
• InChIKey: HFSXHZZDNDGLQN-ZVIOFETBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: 18 hydroxycorticosterone
• Synonyms: 18-Hydroxycorticosterone; 4-Pregnene-11β,18,21-triol-3,20-dione; 18-Hydroxycorticosterone; 4-孕烯-11β,18,21-三醇-3,20-二酮; 18-羟基皮质甾酮

Database IDs

• CAS Number: 561-65-9
• EC Number: 209-221-9
• MDL Number: MFCD00042685
• Beilstein Number: 2631066
• PubChem SID: 162219531
• PubChem CID: 11222
• CHEBI ID: 16485
• Chemspider ID: 10748
• MeSH Name: 18-hydroxycorticosterone
• Wikipedia Title: 18-Hydroxycorticosterone

CALCULATED PROPERTIES

• Acid pKa: 13.799061
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7418204
• LogD (pH = 7.4): 0.7418202
• Log P: 0.7418204
• Molar Refractivity: 97.7747 cm^3
• Polarizability: 38.28427 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Empirical Formula (Hill Notation): C21H30O5

DETAILS

Sigma Aldrich - 710806

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
To best serve customer requests, each order is packaged and shipped on demand approximately 2 weeks after receipt of an order. If you have questions regarding availability and price, please contact the Stable Isotope Customer Service Group at 937-859-1808 (1-800-448-9760 for US & Canada) or email us at isosales@sial.com.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 710806.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.