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

• ChemBase ID: 153429
• Molecular Formular: C19H28O3
• Molecular Mass: 304.42382
• Monoisotopic Mass: 304.20384476
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC1=CC(=O)CC[C@]31CO
• Canonical SMILES: OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1
• InChIKey: YLTCTXBDDHSLCS-KOUJMVCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10R,11S,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: 19-hydroxytestosterone
• Synonyms: 4-Androstene-17β,19-diol-3-one; 19-Hydroxytestosterone

Database IDs

• CAS Number: 2126-37-6
• MDL Number: MFCD00198776
• PubChem SID: 162247568
• PubChem CID: 150968

CALCULATED PROPERTIES

• Acid pKa: 18.7384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.084652
• LogD (pH = 7.4): 2.0846522
• Log P: 2.0846522
• Molar Refractivity: 86.2045 cm^3
• Polarizability: 33.878315 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-20/21/22-40
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351-H361
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Drug Control: USDEA Schedule III; Home Office Schedule 4.2; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H28O3