methyl (4R)-4-[(2S,5R,7S,10R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase ID: 206307
• Molecular Formular: C25H42O4
• Molecular Mass: 406.59858
• Monoisotopic Mass: 406.30830982
• SMILES: [C@]12(C([C@H]3C([C@@]4([C@@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)OC)C)C
• Canonical SMILES: COC(=O)CC[C@H]([C@H]1CCC2[C@]1(C)[C@@H](O)CC1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20?,21?,22+,24+,25-/m1/s1
• InChIKey: ZHUOOEGSSFNTNP-FYZNVLKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4R)-4-[(2S,5R,7S,10R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: methyl (4R)-4-[(2S,5R,7S,10R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate

Database IDs

• PubChem SID: 164262217
• PubChem CID: 16401578

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9371529
• LogD (pH = 7.4): 3.9371533
• Log P: 3.9371533
• Molar Refractivity: 113.9659 cm^3
• Polarizability: 45.86178 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds