(1S,2S,7S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,17-dione

• ChemBase ID: 130730
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]1[C@H]2CC[C@@H]2[C@@]1(CCC(=O)C2)C)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-17,19H,4-11H2,1-3H3/t13-,15-,16+,17-,19+,20-,21+/m0/s1
• InChIKey: AHRWWYGWQKBKBF-MUGXHADPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,17-dione
• IUPAC Traditional name: (1S,2S,7S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,17-dione
• Synonyms: 5α-Pregnane-3,11,20-trione; 别孕烷三酮; 5α-孕烷-3,11,20-三酮

Database IDs

• CAS Number: 2089-06-7
• MDL Number: MFCD00055883
• PubChem SID: 162225008; 24898410
• PubChem CID: 968899

CALCULATED PROPERTIES

• Acid pKa: 19.295937
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2711883
• LogD (pH = 7.4): 3.2711883
• Log P: 3.2711883
• Molar Refractivity: 92.5459 cm^3
• Polarizability: 36.70966 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• 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

Product Information

• Purity: ~90%
• Grade: analytical standard, for drug analysis