(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-chlorobut-2-enoate

• ChemBase ID: 224125
• Molecular Formular: C31H49ClO2
• Molecular Mass: 489.17256
• Monoisotopic Mass: 488.34210849
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)/C=C(/Cl)\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
• InChI: InChI=1S/C31H49ClO2/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-19-24(34-29(33)18-22(4)32)14-16-30(23,5)28(25)15-17-31(26,27)6/h10,18,20-21,24-28H,7-9,11-17,19H2,1-6H3/b22-18+/t21-,24+,25?,26-,27?,28?,30+,31-/m1/s1
• InChIKey: WLTCHRVAPMUZPR-FSYNUPEYSA-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-chlorobut-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-chlorobut-2-enoate

Database IDs

• PubChem SID: 164280035
• PubChem CID: 51052112

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.933178
• LogD (pH = 7.4): 8.933178
• Log P: 8.933178
• Molar Refractivity: 145.0364 cm^3
• Polarizability: 57.028053 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: ISOMERS
• Classification: Derivatives & analogs of Natural Compounds