(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 186648
• Molecular Formular: C40H56O5
• Molecular Mass: 616.86964
• Monoisotopic Mass: 616.41277489
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)COc3cc5oc(=O)cc(c5cc3)CC)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C40H56O5/c1-7-27-21-37(41)45-36-23-29(12-14-31(27)36)43-24-38(42)44-30-17-19-39(5)28(22-30)11-13-32-34-16-15-33(26(4)10-8-9-25(2)3)40(34,6)20-18-35(32)39/h11-12,14,21,23,25-26,30,32-35H,7-10,13,15-20,22,24H2,1-6H3/t26-,30+,32+,33-,34+,35+,39+,40-/m1/s1
• InChIKey: IWMZZZKMYAZSLW-NALKGFHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-[(4-ethyl-2-oxochromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164242558
• PubChem CID: 16396628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.624995
• LogD (pH = 7.4): 9.624995
• Log P: 9.624995
• Molar Refractivity: 180.1037 cm^3
• Polarizability: 71.07992 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