(1R,2S,4R,6S,7S,10S,11R,14S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-16-en-14-yl acetate

• ChemBase ID: 108176
• Molecular Formular: C23H32O4
• Molecular Mass: 372.49778
• Monoisotopic Mass: 372.2300595
• SMILES: O=C(C)[C@@]12O[C@@H]1C[C@H]1[C@H]3[C@H](CC[C@]21C)[C@@]1(C(=CC3)C[C@@H](OC(=O)C)CC1)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H]3[C@]2(O3)C(=O)C)C)C1)C
• InChI: InChI=1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1
• InChIKey: YRLVTBXOGJMZNC-QHKUYLHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,6S,7S,10S,11R,14S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-16-en-14-yl acetate
• IUPAC Traditional name: (1R,2S,4R,6S,7S,10S,11R,14S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-16-en-14-yl acetate
• Synonyms: 16α,17α-Epoxy-20-oxopregn-5-en-3β-yl acetate; (3b,16a)-20-oxo-16,17-epoxypregn-5-en-3-yl acetate; 3β-Acetoxy-16α,17α-epoxypregn-5-en-20-one; 16α,17α-EPOXYPREGNENELONEACETATE

Database IDs

• CAS Number: 34209-81-9
• EC Number: 251-883-6
• PubChem SID: 162094008
• PubChem CID: 7659351

CALCULATED PROPERTIES

• Acid pKa: 17.609262
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3618586
• LogD (pH = 7.4): 3.3618586
• Log P: 3.3618586
• Molar Refractivity: 102.1596 cm^3
• Polarizability: 40.739567 Å^3
• Polar Surface Area: 55.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206342

MP Biomedicals Rare Chemical collection