2-hydroxy-1-[(1S,2S,5R,7R,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

• ChemBase ID: 129794
• Molecular Formular: C21H34O5
• Molecular Mass: 366.49166
• Monoisotopic Mass: 366.24062419
• SMILES: O=C(CO)[C@@]1(O)CC[C@H]2[C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)CC3)C)[C@@H](O)C[C@]12C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O
• InChI: InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1
• InChIKey: AODPIQQILQLWGS-GXBDJPPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-[(1S,2S,5R,7R,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethan-1-one
• IUPAC Traditional name: ATHF
• Synonyms: Urocortisol; Tetrahydrocortisol

Database IDs

• CAS Number: 53-02-1
• PubChem SID: 162224082
• PubChem CID: 5864
• CHEBI ID: 28320
• Chemspider ID: 5655
• Wikipedia Title: Tetrahydrocortisol

CALCULATED PROPERTIES

• Acid pKa: 12.584778
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.1134999
• LogD (pH = 7.4): 1.1134971
• Log P: 1.1135
• Molar Refractivity: 97.6014 cm^3
• Polarizability: 39.0728 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true