(2R,15S)-2,15-dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl propanoate

• ChemBase ID: 184150
• Molecular Formular: C25H38O4
• Molecular Mass: 402.56682
• Monoisotopic Mass: 402.2770097
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1OC(=O)CC)C)CC(OC(=O)CC)CC2)C
• Canonical SMILES: CCC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2OC(=O)CC)C)C1)C
• InChI: InChI=1S/C25H38O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h7,17-21H,5-6,8-15H2,1-4H3/t17?,18?,19?,20?,21?,24-,25-/m0/s1
• InChIKey: ZDDFOEZPFDWEQS-QSCHZCDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl propanoate
• IUPAC Traditional name: (2R,15S)-2,15-dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl propanoate

Database IDs

• PubChem SID: 164240060
• PubChem CID: 16395898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0815
• LogD (pH = 7.4): 5.0815
• Log P: 5.0815
• Molar Refractivity: 113.038 cm^3
• Polarizability: 45.14598 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds