1-[(1R,2S,4R,8S,9S,12S,13S,16R,18S)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]ethan-1-one

• ChemBase ID: 210558
• Molecular Formular: C24H38O4
• Molecular Mass: 390.55612
• Monoisotopic Mass: 390.2770097
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](CC4)C[C@@H](CC5)O)C)CC3)C[C@H]1OC(O2)(C)C)C)C(=O)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)C)C)C
• InChI: InChI=1S/C24H38O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h15-20,26H,6-13H2,1-5H3/t15-,16+,17+,18-,19-,20+,22-,23-,24+/m0/s1
• InChIKey: AQZWZQUKNKTRBK-AOELYRIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2S,4R,8S,9S,12S,13S,16R,18S)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan-8-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,2S,4R,8S,9S,12S,13S,16R,18S)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan-8-yl]ethanone

Database IDs

• PubChem SID: 164266468
• PubChem CID: 11876488

CALCULATED PROPERTIES

• Acid pKa: 17.687208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8670337
• LogD (pH = 7.4): 3.8670337
• Log P: 3.8670337
• Molar Refractivity: 107.8752 cm^3
• Polarizability: 43.367405 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds