(4aR)-4a,7-dimethyl-8-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthren-2-yl acetate

• ChemBase ID: 187705
• Molecular Formular: C18H26O3
• Molecular Mass: 290.39724
• Monoisotopic Mass: 290.18819469
• SMILES: [C@@]12(C(=CCC3C1CCC(C3=O)C)CC(OC(=O)C)CC2)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CCC(C3=O)C)C1)C
• InChI: InChI=1S/C18H26O3/c1-11-4-7-16-15(17(11)20)6-5-13-10-14(21-12(2)19)8-9-18(13,16)3/h5,11,14-16H,4,6-10H2,1-3H3/t11?,14?,15?,16?,18-/m0/s1
• InChIKey: GOCNYSCJLWRRBG-VKFUNQEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR)-4a,7-dimethyl-8-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthren-2-yl acetate
• IUPAC Traditional name: (4aR)-4a,7-dimethyl-8-oxo-1,2,3,4,4b,5,6,7,8a,9-decahydrophenanthren-2-yl acetate

Database IDs

• PubChem SID: 164243615
• PubChem CID: 16396886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2349215
• LogD (pH = 7.4): 3.2349215
• Log P: 3.2349215
• Molar Refractivity: 81.9879 cm^3
• Polarizability: 32.290882 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds