2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 2-(diethylamino)acetate

• ChemBase ID: 130439
• Molecular Formular: C27H41NO6
• Molecular Mass: 475.61754
• Monoisotopic Mass: 475.29338804
• SMILES: [C@@H]12CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)C[C@@]1(C)[C@H]2CC[C@]1(O)C(=O)COC(=O)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CC
• InChI: InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
• InChIKey: FWFVLWGEFDIZMJ-FOMYWIRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 2-(diethylamino)acetate
• IUPAC Traditional name: hidrocortamato
• Synonyms: Hydrocortamate Hydrochloride; Magnacore; Ulcort; Hydrocortamate

Database IDs

• CAS Number: 76-47-1
• PubChem SID: 162224718
• PubChem CID: 84088; 408334
• CHEBI ID: 50851
• Chemspider ID: 361312
• DrugBank ID: DB00769
• Unique Ingredient Identifier: Y3N00BK5WK
• Wikipedia Title: Hydrocortamate

CALCULATED PROPERTIES

• Acid pKa: 12.607479
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3416194
• LogD (pH = 7.4): 2.2769167
• Log P: 2.3214061
• Molar Refractivity: 129.4777 cm^3
• Polarizability: 51.001488 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Topical
• Excretion: Hepatic