(4R)-4-[(2S,7S,10R,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase ID: 205294
• Molecular Formular: C24H34O5
• Molecular Mass: 402.52376
• Monoisotopic Mass: 402.24062419
• SMILES: [C@]12(C([C@H]3C([C@@]4([C@H](CC3=O)CC(=O)CC4)C)CC1=O)CC[C@@H]2[C@@H](CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CC[C@H]([C@H]1CCC2[C@]1(C)C(=O)CC1[C@H]2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2)C
• InChI: InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17?,18?,22+,23+,24-/m1/s1
• InChIKey: OHXPGWPVLFPUSM-UUDRLHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(2S,7S,10R,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• IUPAC Traditional name: (4R)-4-[(2S,7S,10R,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid

Database IDs

• PubChem SID: 164261204
• PubChem CID: 16401334

CALCULATED PROPERTIES

• Acid pKa: 4.3482914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4595513
• LogD (pH = 7.4): 0.71172273
• Log P: 3.6390371
• Molar Refractivity: 108.0137 cm^3
• Polarizability: 42.773422 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds