(4aR,6aR)-4a,6a-dimethyl-8-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-yl 2-{[3-(3-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 215086
• Molecular Formular: C47H62O7
• Molecular Mass: 738.99098
• Monoisotopic Mass: 738.44955432
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OC1CC3=CCC4C([C@]3(CC1)C)CC[C@]1(C4CCC(C1)C(CCCC(C)C)C)C)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC(C2)C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C47H62O7/c1-29(2)10-8-11-30(3)32-14-19-40-38-17-15-33-24-37(20-23-47(33,6)41(38)21-22-46(40,5)27-32)53-43(48)28-51-35-16-18-39-42(26-35)52-31(4)45(44(39)49)54-36-13-9-12-34(25-36)50-7/h9,12-13,15-16,18,25-26,29-30,32,37-38,40-41H,8,10-11,14,17,19-24,27-28H2,1-7H3/t30?,32?,37?,38?,40?,41?,46-,47+/m1/s1
• InChIKey: XUAMMKBDZNGKCV-FXYJVKNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6aR)-4a,6a-dimethyl-8-(6-methylheptan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-yl 2-{[3-(3-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: (4aR,6aR)-4a,6a-dimethyl-8-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl 2-{[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164270996
• PubChem CID: 16405729

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.813151
• LogD (pH = 7.4): 10.813151
• Log P: 10.813151
• Molar Refractivity: 214.0708 cm^3
• Polarizability: 83.76924 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds