(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione

• ChemBase ID: 125577
• Molecular Formular: C30H40O6
• Molecular Mass: 496.635
• Monoisotopic Mass: 496.282489
• SMILES: O=C1O[C@@H]2[C@]34C(=C[C@H]([C@@H]5[C@@H]6C(=C(C)[C@H]35)[C@H]3OC(=O)[C@H]([C@@H]3CC[C@@]6(O)C)C)[C@H]4[C@](O)(C)CC[C@H]2[C@@H]1C)C
• Canonical SMILES: C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)[C@H]2[C@@H]1[C@@H]1[C@@H]3[C@]2(C(=C1)C)[C@H]1OC(=O)[C@H]([C@@H]1CC[C@]3(C)O)C)(C)O
• InChI: InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1
• InChIKey: PZHWYURJZAPXAN-ILOFNVQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0^1,^1^6.0^2,^1^4.0^4,^1^3.0^5,^9.0^2^0,^2^4]hexacosa-3,25-diene-7,22-dione
• IUPAC Traditional name: absinthin
• Synonyms: Absinthin

Database IDs

• CAS Number: 13624-21-0
• PubChem SID: 162219927
• PubChem CID: 442138
• CHEMBL: 501255
• Chemspider ID: 66277
• Wikipedia Title: Absinthin

CALCULATED PROPERTIES

• Acid pKa: 14.418737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3838384
• LogD (pH = 7.4): 2.3838384
• Log P: 2.3838384
• Molar Refractivity: 133.9821 cm^3
• Polarizability: 53.188244 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true