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

• ChemBase ID: 192954
• Molecular Formular: C44H56O6
• Molecular Mass: 680.91184
• Monoisotopic Mass: 680.40768951
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)COc3cc5c(c(=O)cc(o5)c5ccccc5)c(c3)O)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C)C
• InChI: InChI=1S/C44H56O6/c1-27(2)10-9-11-28(3)34-16-17-35-33-15-14-30-22-31(18-20-43(30,4)36(33)19-21-44(34,35)5)49-41(47)26-48-32-23-37(45)42-38(46)25-39(50-40(42)24-32)29-12-7-6-8-13-29/h6-8,12-14,23-25,27-28,31,33-36,45H,9-11,15-22,26H2,1-5H3/t28-,31+,33+,34-,35+,36+,43+,44-/m1/s1
• InChIKey: WXIZXILJEQMMHV-PTRTWQFRSA-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-[(5-hydroxy-4-oxo-2-phenyl-4H-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-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164248864
• PubChem CID: 16397965

CALCULATED PROPERTIES

• Acid pKa: 8.547223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 10.411106
• LogD (pH = 7.4): 10.381851
• Log P: 10.411492
• Molar Refractivity: 198.6242 cm^3
• Polarizability: 77.571045 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds