(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyl(1,16,16,17-2H4)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 142719
• Molecular Formular: C21H30O5
• Molecular Mass: 362.4599
• Monoisotopic Mass: 362.20932406
• SMILES: [C@H]12[C@@H](CCC3=CC(=O)CC[C@]13C)[C@@H]1CC[C@@H]([C@]1(C[C@@H]2O)CO)C(=O)CO
• 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-AVSDETQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyl(1,16,16,17-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyl(1,16,16,17-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: 4-Pregnene-11β,18,21-triol-3,20-dione-d4; 18-Hydroxycorticosterone-9,11,12,12-d4; 4-孕烯-11β,18,21-三醇-3,20-二酮-d4; 18-羟基皮质酮-9,11,12,12-d4

Database IDs

• MDL Number: MFCD11656678
• PubChem SID: 162236945
• PubChem CID: 71310780

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

Physical Property

• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 366.40 by atom % calculation
• Empirical Formula (Hill Notation): C21D4H26O5

DETAILS

Sigma Aldrich - 710792

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.