(2S,7S,10S,13R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-1(17)-en-5-one

• ChemBase ID: 206002
• Molecular Formular: C22H32O4
• Molecular Mass: 360.48708
• Monoisotopic Mass: 360.2300595
• SMILES: [C@@]12(C([C@H]3C(=CC2)[C@@]2([C@H](CC(=O)CC2)CC3)C)C[C@H]([C@@]1(C(=O)CO)O)C)C
• Canonical SMILES: OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2
• InChI: InChI=1S/C22H32O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h7,13-14,16,18,23,26H,4-6,8-12H2,1-3H3/t13-,14+,16-,18?,20+,21+,22+/m1/s1
• InChIKey: CYJUIHMPIIUVBC-JDJVQEQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,10S,13R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-5-one
• IUPAC Traditional name: (2S,7S,10S,13R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-5-one

Database IDs

• PubChem SID: 164261912
• PubChem CID: 16401495

CALCULATED PROPERTIES

• Polarizability: 39.481476 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.445658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5891588
• LogD (pH = 7.4): 2.589155
• Log P: 2.589159
• Molar Refractivity: 100.3024 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds