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

• ChemBase ID: 125187
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: O=C1C=C2[C@@H]([C@H]3CC[C@@]4([C@@H](C(=O)C)CC[C@H]4[C@@H]3CC2)C)CC1
• Canonical SMILES: O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C
• InChI: InChI=1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18+,19-,20+/m0/s1
• InChIKey: NVUUMOOKVFONOM-GPBSYSOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-14-acetyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: 19-norprogesterone
• Synonyms: 19-norpregn-4-ene-3,20-dione; 19-Norprogesterone; 19-Norprogesterone

Database IDs

• CAS Number: 472-54-8
• MDL Number: MFCD00058412
• PubChem SID: 162219537; 24897571
• PubChem CID: 228864
• Chemspider ID: 199224
• Wikipedia Title: 19-Norprogesterone

CALCULATED PROPERTIES

• Acid pKa: 19.036032
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8485572
• LogD (pH = 7.4): 3.8485572
• Log P: 3.8485572
• Molar Refractivity: 88.2302 cm^3
• Polarizability: 34.555355 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white powder

Safety Information

• RTECS: RC8960500
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... SERPINA6(866)

Product Information

• Empirical Formula (Hill Notation): C20H28O2