4-[(1S,2S,5R,9R,10R,11S,15R,16S)-5,9,16-tris(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase ID: 208209
• Molecular Formular: C30H46O8
• Molecular Mass: 534.68144
• Monoisotopic Mass: 534.31926843
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H]3OC(=O)C)C[C@H](OC(=O)C)CC4)C)C[C@@H]1OC(=O)C)CCC2C(CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCC(C1CC[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C[C@H]1[C@H]2[C@H](OC(=O)C)CC2[C@]1(C)CC[C@H](C2)OC(=O)C)C
• InChI: InChI=1S/C30H46O8/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32/h16,20-26,28H,7-15H2,1-6H3,(H,34,35)/t16?,20?,21-,22?,23+,24+,25-,26+,28+,29+,30-/m1/s1
• InChIKey: QZUORFHTBYGMJJ-OIILSYQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2S,5R,9R,10R,11S,15R,16S)-5,9,16-tris(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• IUPAC Traditional name: 4-[(1S,2S,5R,9R,10R,11S,15R,16S)-5,9,16-tris(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid

Database IDs

• PubChem SID: 164264119
• PubChem CID: 16402135

CALCULATED PROPERTIES

• Acid pKa: 4.2475004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5320327
• LogD (pH = 7.4): 0.80528957
• Log P: 3.8058708
• Molar Refractivity: 138.2438 cm^3
• Polarizability: 55.940025 Å^3
• Polar Surface Area: 116.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds