(1S,2S,10R,11S,15S)-15-methyl-2-(prop-2-yn-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione

• ChemBase ID: 129024
• Molecular Formular: C21H26O2
• Molecular Mass: 310.42994
• Monoisotopic Mass: 310.19328007
• SMILES: O=C1C=C2[C@@](CC#C)([C@H]3CC[C@@]4(C(=O)CC[C@H]4[C@@H]3CC2)C)CC1
• Canonical SMILES: C#CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3/t16-,17-,18-,20-,21-/m0/s1
• InChIKey: JKPDEYAOCSQBSZ-OEUJLIAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10R,11S,15S)-15-methyl-2-(prop-2-yn-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,14-dione
• IUPAC Traditional name: plomestane
• Synonyms: Plomestane

Database IDs

• CAS Number: 77016-85-4
• PubChem SID: 162223325
• PubChem CID: 9904788
• Chemspider ID: 8080442
• Wikipedia Title: Plomestane

CALCULATED PROPERTIES

• Acid pKa: 18.863089
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0109334
• LogD (pH = 7.4): 4.0109334
• Log P: 4.0109334
• Molar Refractivity: 91.2711 cm^3
• Polarizability: 35.299 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true