(2R,5S,10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-9-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 183983
• Molecular Formular: C29H46O3
• Molecular Mass: 442.67374
• Monoisotopic Mass: 442.34469533
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3=O)C[C@@H](OC(=O)C)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C
• InChI: InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3/t19-,22+,23-,24?,25?,27+,28+,29-/m1/s1
• InChIKey: PMBSWZWCNKVWLV-GXQAFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-9-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,5S,10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-9-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164239893
• PubChem CID: 16395852

CALCULATED PROPERTIES

• Acid pKa: 17.204218
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.990509
• LogD (pH = 7.4): 6.990509
• Log P: 6.990509
• Molar Refractivity: 130.412 cm^3
• Polarizability: 51.82931 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds