(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-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 183594
• Molecular Formular: C45H58O5
• Molecular Mass: 678.93902
• Monoisotopic Mass: 678.42842496
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC(C1)C(CCCC(C)C)C)C)CC(OC(=O)COc1cc3c(c(cc(=O)o3)c3ccccc3)cc1)CC2)C
• Canonical SMILES: CC(CCCC(C1CCC2[C@](C1)(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)C
• InChI: InChI=1S/C45H58O5/c1-29(2)10-9-11-30(3)32-14-19-39-37-17-15-33-24-35(20-23-45(33,5)40(37)21-22-44(39,4)27-32)49-43(47)28-48-34-16-18-36-38(31-12-7-6-8-13-31)26-42(46)50-41(36)25-34/h6-8,12-13,15-16,18,25-26,29-30,32,35,37,39-40H,9-11,14,17,19-24,27-28H2,1-5H3/t30?,32?,35?,37?,39?,40?,44-,45+/m1/s1
• InChIKey: KBYILHOJMPSPJO-PKWFTVFASA-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-oxo-4-phenyl-2H-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-oxo-4-phenylchromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164239504
• PubChem CID: 16395744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 10.758799
• LogD (pH = 7.4): 10.758799
• Log P: 10.758799
• Molar Refractivity: 209.3744 cm^3
• Polarizability: 78.83969 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds