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

• ChemBase ID: 153401
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12CO)C
• Canonical SMILES: OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C
• InChI: InChI=1S/C21H30O3/c1-13(23)17-5-6-18-16-4-3-14-11-15(24)7-10-21(14,12-22)19(16)8-9-20(17,18)2/h11,16-19,22H,3-10,12H2,1-2H3/t16-,17+,18-,19-,20+,21+/m0/s1
• InChIKey: FIHWBGCIKMXLBI-NXMWLWCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10S,11S,14S,15S)-14-acetyl-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2S,10S,11S,14S,15S)-14-acetyl-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: 19-Hydroxy-4-pregnene-3,20-dione; 4-Pregnen-19-ol-3,20-dione; 19-Hydroxyprogesterone

Database IDs

• CAS Number: 596-63-4
• PubChem SID: 162247540
• PubChem CID: 150782

CALCULATED PROPERTIES

• Acid pKa: 18.65398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8678334
• LogD (pH = 7.4): 2.8678331
• Log P: 2.8678331
• Molar Refractivity: 94.48 cm^3
• Polarizability: 37.013763 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~98%
• Empirical Formula (Hill Notation): C21H30O3