(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl (2E)-3-chloro-2-methylbut-2-enoate

• ChemBase ID: 224194
• Molecular Formular: C32H51ClO2
• Molecular Mass: 503.19914
• Monoisotopic Mass: 502.35775855
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)/C(=C(/Cl)\C)/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)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)/C(=C(/Cl)\C)/C)C)C
• InChI: InChI=1S/C32H51ClO2/c1-20(2)9-8-10-21(3)27-13-14-28-26-12-11-24-19-25(35-30(34)22(4)23(5)33)15-17-31(24,6)29(26)16-18-32(27,28)7/h11,20-21,25-29H,8-10,12-19H2,1-7H3/b23-22+/t21-,25+,26?,27-,28?,29?,31+,32-/m1/s1
• InChIKey: YFFTTWXZRLUZRK-MAJIGFAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,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 (2E)-3-chloro-2-methylbut-2-enoate
• IUPAC Traditional name: (2R,5S,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 (2E)-3-chloro-2-methylbut-2-enoate

Database IDs

• PubChem SID: 164280104
• PubChem CID: 51052179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.328728
• LogD (pH = 7.4): 9.328728
• Log P: 9.328728
• Molar Refractivity: 149.3935 cm^3
• Polarizability: 58.872677 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds