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

• ChemBase ID: 205292
• Molecular Formular: C28H46O2
• Molecular Mass: 414.66364
• Monoisotopic Mass: 414.34978071
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)OC=O)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: O=CO[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25?,26?,27+,28-/m1/s1
• InChIKey: YEYCQJVCAMFWCO-WSZXRSFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,10S,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 formate
• IUPAC Traditional name: (2R,5S,10S,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 formate

Database IDs

• PubChem SID: 164261202
• PubChem CID: 51052087

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.505316
• LogD (pH = 7.4): 7.505316
• Log P: 7.505316
• Molar Refractivity: 125.2775 cm^3
• Polarizability: 49.934696 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds