2-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-2-oxoethyl acetate

• ChemBase ID: 133509
• Molecular Formular: C23H32O5
• Molecular Mass: 388.49718
• Monoisotopic Mass: 388.22497412
• SMILES: CC(=O)OCC(=O)[C@]12[C@H](O1)C[C@@H]1[C@@]2(CC[C@H]2[C@H]1CC=C1[C@@]2(CC[C@@H](C1)O)C)C
• Canonical SMILES: 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)COC(=O)C)C)C1)C
• InChI: InChI=1S/C23H32O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h4,15-18,20,25H,5-12H2,1-3H3/t15-,16+,17-,18-,20+,21-,22-,23+/m0/s1
• InChIKey: ZGLUWNAFPZDBGF-QJZOTDIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-6-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-6-yl]-2-oxoethyl acetate
• Synonyms: 16α,17α-Epoxy-3β,21-dihydroxy-5-pregnen-20-one 21-acetate; 16,17-Epoxy-21-acetoxypregnenolone

Database IDs

• CAS Number: 28444-97-5
• MDL Number: MFCD00068317
• PubChem SID: 162227786; 24894565
• PubChem CID: 14102246

CALCULATED PROPERTIES

• Acid pKa: 15.379701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5446107
• LogD (pH = 7.4): 2.5446107
• Log P: 2.5446107
• Molar Refractivity: 103.8618 cm^3
• Polarizability: 41.37725 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 4
• 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

Product Information

• Purity: ≥98%