2,15-dimethyl-14-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetyl)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 132946
• Molecular Formular: C27H40O8
• Molecular Mass: 492.6017
• Monoisotopic Mass: 492.27231824
• SMILES: CC12CCC3C(C1CCC2C(=O)COC1C(C(C(C(O1)CO)O)O)O)CCC1=CC(=O)CCC31C
• Canonical SMILES: OCC1OC(OCC(=O)C2CCC3C2(C)CCC2C3CCC3=CC(=O)CCC23C)C(C(C1O)O)O
• InChI: InChI=1S/C27H40O8/c1-26-9-7-15(29)11-14(26)3-4-16-17-5-6-19(27(17,2)10-8-18(16)26)20(30)13-34-25-24(33)23(32)22(31)21(12-28)35-25/h11,16-19,21-25,28,31-33H,3-10,12-13H2,1-2H3
• InChIKey: SMSMUZPFFJLROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetyl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: 2,15-dimethyl-14-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetyl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: 21-Hydroxy-4-pregnene-3,20-dione 21-glucoside; 21-Hydroxyprogesterone 21-glucoside; 4-Pregnen-21-ol-3,20-dione 21-glucoside; Cortexone 21-glucoside; Deoxycorticosterone 21-glucoside

Database IDs

• CAS Number: 4319-56-6
• EC Number: 224-349-5
• MDL Number: MFCD03613574
• PubChem SID: 162227223; 24894079
• PubChem CID: 630295

CALCULATED PROPERTIES

• Acid pKa: 12.210356
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.5605206
• LogD (pH = 7.4): 1.560514
• Log P: 1.5605208
• Molar Refractivity: 126.8208 cm^3
• Polarizability: 50.66674 Å^3
• Polar Surface Area: 133.52 Å^2
• Rotatable Bonds: 5
• 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