9-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 202229
• Molecular Formular: C25H31NO5
• Molecular Mass: 425.51734
• Monoisotopic Mass: 425.2202231
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)C)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H31NO5/c1-15-12-20(22-18-7-5-8-19(18)24(28)31-21(22)13-15)30-16(2)23(27)26-11-10-25(29)9-4-3-6-17(25)14-26/h12-13,16-17,29H,3-11,14H2,1-2H3/t16?,17-,25-/m0/s1
• InChIKey: WMFXLMDQUNVGID-CUTVRQBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 9-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164258139
• PubChem CID: 16400032

CALCULATED PROPERTIES

• Acid pKa: 14.469561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0833797
• LogD (pH = 7.4): 3.0833795
• Log P: 3.0833797
• Molar Refractivity: 116.7867 cm^3
• Polarizability: 45.418713 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds