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 octanoate

• ChemBase ID: 134341
• Molecular Formular: C29H44O6
• Molecular Mass: 488.65606
• Monoisotopic Mass: 488.31378913
• SMILES: CCCCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O)C)O
• Canonical SMILES: CCCCCCCC(=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
• InChI: InChI=1S/C29H44O6/c1-4-5-6-7-8-9-25(33)35-18-24(32)29(34)15-13-22-21-11-10-19-16-20(30)12-14-27(19,2)26(21)23(31)17-28(22,29)3/h16,21-23,26,31,34H,4-15,17-18H2,1-3H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1
• InChIKey: VWVPRYMOFYIOOZ-KAQKJVHQSA-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 octanoate
• IUPAC Traditional 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 octanoate
• Synonyms: 11β,17α,21-Trihydroxy-4-pregnene-3,20-dione 21-caprylate; 4-Pregnene-11β,17α,21-triol-3,20-dione 21-caprylate; Cortisol octanoate; Hydrocortisone 21-octanoate; Hydrocortisone 21-caprylate

Database IDs

• CAS Number: 6678-14-4
• EC Number: 229-717-9
• MDL Number: MFCD00056478
• PubChem SID: 24895733; 162228617
• PubChem CID: 94330

CALCULATED PROPERTIES

• Acid pKa: 12.610238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.639671
• LogD (pH = 7.4): 4.6396685
• Log P: 4.639671
• Molar Refractivity: 134.1834 cm^3
• Polarizability: 53.147408 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C