(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-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetate

• ChemBase ID: 214990
• Molecular Formular: C46H60O6
• Molecular Mass: 708.965
• Monoisotopic Mass: 708.43898964
• 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)Oc1ccccc1
• Canonical SMILES: CC(CCCC(C1CCC2[C@](C1)(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)C)C
• InChI: InChI=1S/C46H60O6/c1-29(2)11-10-12-30(3)32-15-20-39-37-18-16-33-25-36(21-24-46(33,6)40(37)22-23-45(39,5)27-32)51-42(47)28-49-35-17-19-38-41(26-35)50-31(4)44(43(38)48)52-34-13-8-7-9-14-34/h7-9,13-14,16-17,19,26,29-30,32,36-37,39-40H,10-12,15,18,20-25,27-28H2,1-6H3/t30?,32?,36?,37?,39?,40?,45-,46+/m1/s1
• InChIKey: QQRYOEOILYPEAN-SOWOIYJWSA-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-[(2-methyl-4-oxo-3-phenoxy-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-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164270900
• PubChem CID: 16405647

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 10.970822
• LogD (pH = 7.4): 10.970822
• Log P: 10.970822
• Molar Refractivity: 207.6076 cm^3
• Polarizability: 81.259315 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds