1-[(1R,2S,5S,6S,9R,11R,14S,15S,16S,18S)-11,18-dihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl]-2-hydroxyethan-1-one

• ChemBase ID: 136434
• Molecular Formular: C21H32O5
• Molecular Mass: 364.47578
• Monoisotopic Mass: 364.22497412
• SMILES: C[C@]12CC[C@H](C[C@H]1CC[C@@H]1[C@@H]2[C@H]2C[C@]3([C@H]1CC[C@@H]3C(=O)CO)[C@H](O2)O)O
• Canonical SMILES: OCC(=O)[C@H]1CC[C@@H]2[C@@]31C[C@@H](O[C@@H]3O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O
• InChI: InChI=1S/C21H32O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h11-15,17-19,22-23,25H,2-10H2,1H3/t11-,12-,13+,14+,15-,17+,18-,19+,20+,21-/m1/s1
• InChIKey: JDEYOKPHRJVBQO-BMDKAXIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2S,5S,6S,9R,11R,14S,15S,16S,18S)-11,18-dihydroxy-14-methyl-17-oxapentacyclo[14.2.1.0^1,^5.0^6,^1^5.0^9,^1^4]nonadecan-2-yl]-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-[(1R,2S,5S,6S,9R,11R,14S,15S,16S,18S)-11,18-dihydroxy-14-methyl-17-oxapentacyclo[14.2.1.0^1,^5.0^6,^1^5.0^9,^1^4]nonadecan-2-yl]-2-hydroxyethanone
• Synonyms: 11β,18-Epoxy-3α,18,21-trihydroxy-5β-pregnan-20-one; 5β-Pregnan-11β,18-epoxy-3α,18,21-triol-20-one; 3α,5β-Tetrahydroaldosterone

Database IDs

• CAS Number: 13489-75-3
• PubChem SID: 162230704
• PubChem CID: 71309808

CALCULATED PROPERTIES

• Acid pKa: 11.9127035
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3776333
• LogD (pH = 7.4): 1.3776202
• Log P: 1.3776336
• Molar Refractivity: 95.4959 cm^3
• Polarizability: 38.424374 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Empirical Formula (Hill Notation): C21H31O5

DETAILS

Sigma Aldrich - 750026

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.