(1R,2R,4R,5R,10R,11S,14S,15S,16S,18S,19S)-5,15-dihydroxy-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-7-one

• ChemBase ID: 170493
• Molecular Formular: C24H36O4
• Molecular Mass: 388.54024
• Monoisotopic Mass: 388.26135963
• SMILES: C1C(=O)C[C@@]2([C@](C1)([C@@H]1[C@@H]([C@@H]3[C@H]2C3)[C@H]2[C@](CC1)([C@]([C@@H]1[C@H]2C1)(O)CCCO)C)C)O
• Canonical SMILES: OCCC[C@]1(O)[C@H]2C[C@H]2[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H]2C[C@H]2[C@]2([C@]1(C)CCC(=O)C2)O
• InChI: InChI=1S/C24H36O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h14-20,25,27-28H,3-12H2,1-2H3/t14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1
• InChIKey: BJGLEUDFODCURD-HOPUHREQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,5R,10R,11S,14S,15S,16S,18S,19S)-5,15-dihydroxy-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.0^2,^4.0^5,^1^0.0^1^4,^1^9.0^1^6,^1^8]nonadecan-7-one
• IUPAC Traditional name: (1R,2R,4R,5R,10R,11S,14S,15S,16S,18S,19S)-5,15-dihydroxy-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.0^2,^4.0^5,^1^0.0^1^4,^1^9.0^1^6,^1^8]nonadecan-7-one
• Synonyms: (5R,6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-Octadecahydro-5,17-dihydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-3H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthren-3-one; 17α-[3-Hydroxypropyl]-6β,7β:15β,16β-dimethylen-5β-androstan-5,17β-ol-3-one; 5β-Hydroxy Drospirenone Ring-opened Alcohol Impurity

Database IDs

• CAS Number: 1357252-81-3
• PubChem SID: 164226403
• PubChem CID: 71748995

CALCULATED PROPERTIES

• Acid pKa: 13.760594
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7062491
• LogD (pH = 7.4): 1.706249
• Log P: 1.7062491
• Molar Refractivity: 105.9031 cm^3
• Polarizability: 42.49909 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H941645

5-Hydroxy Drospirenone Ring-opened Alcohol Impurity is an impurity of Drospirenone (D689500).