(1S,2R,5S,10S,11S,14S,15S)-2,15-dimethyl-14-(2-methyl-5-oxooxolan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 209798
• Molecular Formular: C26H38O4
• Molecular Mass: 414.57752
• Monoisotopic Mass: 414.2770097
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)CC[C@@H]1C1(OC(=O)CC1)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C2(C)CCC(=O)O2)C)C1)C
• InChI: InChI=1S/C26H38O4/c1-16(27)29-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4)14-11-23(28)30-26/h5,18-22H,6-15H2,1-4H3/t18-,19-,20-,21-,22-,24-,25-,26?/m0/s1
• InChIKey: ZSUHSKYVVTXINZ-ULGQVVFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14S,15S)-2,15-dimethyl-14-(2-methyl-5-oxooxolan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14S,15S)-2,15-dimethyl-14-(2-methyl-5-oxooxolan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164265708
• PubChem CID: 16402962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4068804
• LogD (pH = 7.4): 4.4068804
• Log P: 4.4068804
• Molar Refractivity: 115.8727 cm^3
• Polarizability: 46.25953 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds