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

• ChemBase ID: 183910
• Molecular Formular: C43H62O5
• Molecular Mass: 658.94938
• Monoisotopic Mass: 658.45972508
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC(C1)C(CCCC(C)C)C)C)CC(OC(=O)COc1cc3oc(=O)c(c(c3cc1)C)CCC)CC2)C
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC(C2)C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C43H62O5/c1-8-10-35-29(5)34-17-15-32(24-39(34)48-41(35)45)46-26-40(44)47-33-19-22-43(7)31(23-33)14-16-36-37-18-13-30(28(4)12-9-11-27(2)3)25-42(37,6)21-20-38(36)43/h14-15,17,24,27-28,30,33,36-38H,8-13,16,18-23,25-26H2,1-7H3/t28?,30?,33?,36?,37?,38?,42-,43+/m1/s1
• InChIKey: MJBQBSDEBARXJS-LHPWMHSCSA-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-[(4-methyl-2-oxo-3-propyl-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-[(4-methyl-2-oxo-3-propylchromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164239820
• PubChem CID: 16395835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 10.909683
• LogD (pH = 7.4): 10.909683
• Log P: 10.909683
• Molar Refractivity: 193.6628 cm^3
• Polarizability: 76.61141 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds