(1S,2S,4R,9S,10S,14R,17S,19S,20S)-9-acetyl-19-hydroxy-10,14,20-trimethylpentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-yl acetate

• ChemBase ID: 207282
• Molecular Formular: C28H44O4
• Molecular Mass: 444.64656
• Monoisotopic Mass: 444.32395989
• SMILES: [C@@]12([C@H]([C@H]3C([C@@]4([C@@]([C@H](C3)C)(C[C@@H](OC(=O)C)CC4)O)C)CC2)C[C@@H]2[C@@]1(C(=O)C)CCCC2)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@@](C1)(O)[C@@H](C)C[C@@H]1C2CC[C@]2([C@H]1C[C@@H]1[C@]2(CCCC1)C(=O)C)C)C
• InChI: InChI=1S/C28H44O4/c1-17-14-22-23(26(5)12-9-21(32-19(3)30)16-28(17,26)31)10-13-25(4)24(22)15-20-8-6-7-11-27(20,25)18(2)29/h17,20-24,31H,6-16H2,1-5H3/t17-,20+,21-,22+,23?,24-,25-,26+,27-,28-/m0/s1
• InChIKey: MAKUVLYPLCQIEK-KJTIULMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R,9S,10S,14R,17S,19S,20S)-9-acetyl-19-hydroxy-10,14,20-trimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosan-17-yl acetate
• IUPAC Traditional name: (1S,2S,4R,9S,10S,14R,17S,19S,20S)-9-acetyl-19-hydroxy-10,14,20-trimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosan-17-yl acetate

Database IDs

• PubChem SID: 164263192
• PubChem CID: 16401808

CALCULATED PROPERTIES

• Acid pKa: 14.107309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.829387
• LogD (pH = 7.4): 4.829387
• Log P: 4.829387
• Molar Refractivity: 124.4637 cm^3
• Polarizability: 50.110867 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds