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

• ChemBase ID: 187546
• Molecular Formular: C38H52O5
• Molecular Mass: 588.81648
• Monoisotopic Mass: 588.38147476
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)COc3cc5oc(=O)ccc5cc3)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)COc1ccc2c(c1)oc(=O)cc2)C)C
• InChI: InChI=1S/C38H52O5/c1-24(2)7-6-8-25(3)31-14-15-32-30-13-11-27-21-29(17-19-37(27,4)33(30)18-20-38(31,32)5)42-36(40)23-41-28-12-9-26-10-16-35(39)43-34(26)22-28/h9-12,16,22,24-25,29-33H,6-8,13-15,17-21,23H2,1-5H3/t25-,29+,30+,31-,32+,33+,37+,38-/m1/s1
• InChIKey: ZGMZFSHMKBKTCU-DXKUJIHNSA-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-[(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-[(2-oxochromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164243456
• PubChem CID: 16396848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.881032
• LogD (pH = 7.4): 8.881032
• Log P: 8.881032
• Molar Refractivity: 171.2207 cm^3
• Polarizability: 67.39392 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds