(2S,7S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl decanoate

• ChemBase ID: 190263
• Molecular Formular: C29H48O3
• Molecular Mass: 444.68962
• Monoisotopic Mass: 444.3603454
• SMILES: [C@]12(C3C(C4[C@@](C(=O)CC4)(CC3)C)CC[C@H]1CC(OC(=O)CCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C29H48O3/c1-4-5-6-7-8-9-10-11-27(31)32-22-16-18-28(2)21(20-22)12-13-23-24-14-15-26(30)29(24,3)19-17-25(23)28/h21-25H,4-20H2,1-3H3/t21-,22?,23?,24?,25?,28-,29-/m0/s1
• InChIKey: YSSYRCSUIQKJPD-INBMMEPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl decanoate
• IUPAC Traditional name: (2S,7S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl decanoate

Database IDs

• PubChem SID: 164246173
• PubChem CID: 16397479

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.020926
• LogD (pH = 7.4): 8.020926
• Log P: 8.020926
• Molar Refractivity: 129.7943 cm^3
• Polarizability: 52.06832 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds