(1S,2S,6S,8S,9R,10S,11S,12R,13S,15S,17R)-9-hydroxy-2-(2-methoxypropan-2-yl)-17-(2-methylprop-1-en-1-yl)-7,14,18-trioxahexacyclo[10.4.2.01,11.04,10.06,8.013,15]octadec-3-ene-5,16-dione

• ChemBase ID: 127676
• Molecular Formular: C23H28O7
• Molecular Mass: 416.46422
• Monoisotopic Mass: 416.18350324
• SMILES: O=C1[C@]23[C@H](C=C4C(=O)[C@H]5O[C@H]5[C@H](O)[C@H]4[C@@H]2[C@@H](O[C@@H]3C=C(C)C)[C@H]2O[C@H]12)C(OC)(C)C
• Canonical SMILES: COC([C@H]1C=C2C(=O)[C@H]3O[C@H]3[C@@H]([C@H]2[C@H]2[C@]31[C@@H](C=C(C)C)O[C@H]2[C@@H]1[C@@H](C3=O)O1)O)(C)C
• InChI: InChI=1S/C23H28O7/c1-8(2)6-11-23-10(22(3,4)27-5)7-9-12(15(25)18-17(29-18)14(9)24)13(23)16(28-11)19-20(30-19)21(23)26/h6-7,10-13,15-20,25H,1-5H3/t10-,11-,12-,13-,15-,16-,17-,18+,19+,20+,23+/m1/s1
• InChIKey: PFZFRWWDGXFULQ-NHFKQXEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6S,8S,9R,10S,11S,12R,13S,15S,17R)-9-hydroxy-2-(2-methoxypropan-2-yl)-17-(2-methylprop-1-en-1-yl)-7,14,18-trioxahexacyclo[10.4.2.0^1,^1^1.0^4,^1^0.0^6,^8.0^1^3,^1^5]octadec-3-ene-5,16-dione
• IUPAC Traditional name: hexacyclinol
• Synonyms: Hexacyclinol

Database IDs

• PubChem SID: 162221994
• PubChem CID: 11975375
• Chemspider ID: 10148727
• MeSH Name: C469535
• Wikipedia Title: Hexacyclinol

CALCULATED PROPERTIES

• Acid pKa: 13.752366
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2342985
• LogD (pH = 7.4): 1.2342982
• Log P: 1.2342985
• Molar Refractivity: 105.8292 cm^3
• Polarizability: 41.86018 Å^3
• Polar Surface Area: 97.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true