(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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 183039
• Molecular Formular: C49H64O7
• Molecular Mass: 765.02826
• Monoisotopic Mass: 764.46520439
• 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)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CC(CCCC(C1CCC2[C@](C1)(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C)C)C
• InChI: InChI=1S/C49H64O7/c1-30(2)9-7-10-31(3)34-11-17-40-38-15-13-35-26-37(19-22-49(35,6)41(38)20-21-48(40,5)28-34)56-45(50)29-54-36-14-16-39-43(27-36)55-32(4)46(47(39)51)33-12-18-42-44(25-33)53-24-8-23-52-42/h12-14,16,18,25,27,30-31,34,37-38,40-41H,7-11,15,17,19-24,26,28-29H2,1-6H3/t31?,34?,37?,38?,40?,41?,48-,49+/m1/s1
• InChIKey: NIRILJPLVKOJKG-SFLMRGQMSA-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164238949
• PubChem CID: 16395599

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.654974
• LogD (pH = 7.4): 10.654974
• Log P: 10.654974
• Molar Refractivity: 221.6552 cm^3
• Polarizability: 86.7943 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds