(1S,2R,10S,11S,13R,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 119264
• Molecular Formular: C22H32O5
• Molecular Mass: 376.48648
• Monoisotopic Mass: 376.22497412
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)[C@H](C2)O)C[C@H]([C@@]1(C(=O)CO)O)C)C
• Canonical SMILES: OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C22H32O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h9,12,15-17,19,23,25,27H,4-8,10-11H2,1-3H3/t12-,15+,16+,17+,19-,20+,21+,22+/m1/s1
• InChIKey: ZCAYUOKEIPMTMF-PPUNREKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,13R,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10S,11S,13R,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

Database IDs

• PubChem SID: 162107463
• PubChem CID: 13391338

CALCULATED PROPERTIES

• Acid pKa: 12.449627
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6401392
• LogD (pH = 7.4): 1.6401354
• Log P: 1.6401392
• Molar Refractivity: 101.8716 cm^3
• Polarizability: 40.119896 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds