(1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-15-en-14-one

• ChemBase ID: 102427
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: O=C(C)[C@@]12O[C@@H]1C[C@H]1[C@H]3[C@H](CC[C@]21C)[C@@]1(C(=CC(=O)CC1)CC3)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O1)C(=O)C)C)C
• InChI: InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
• InChIKey: LHNVKVKZPHUYQO-SRWWVFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-15-en-14-one; (1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-15-en-14-one
• IUPAC Traditional name: 16α,17α-epoxyprogesterone
• Synonyms: 16α-17α-Epoxy-Δ^4-pregnen-3,20-dione; 16α,17α-EPOXYPROGESTERONE; (6aR,6bS,8aS,8bS,9aR,10aS,10bR)-8b-acetyl-6a,8a-dimethyl-5,6,6a,6b,7,8,8a,8b,9a,10,10a,10b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]oxiren-4(2H)-one; 16α,17α-Epoxy-4-pregnen-3,20-dione; 16α,17α-Epoxyprogesterone

Database IDs

• CAS Number: 1097-51-4
• EC Number: 214-147-5
• MDL Number: MFCD00055948
• PubChem SID: 162088694; 24894602
• PubChem CID: 101966

CALCULATED PROPERTIES

• Acid pKa: 17.594995
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4879792
• LogD (pH = 7.4): 3.4879792
• Log P: 3.4879792
• Molar Refractivity: 91.9567 cm^3
• Polarizability: 36.35888 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate
• RTECS: TU5022000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... CYP17A1(1586)

Product Information

• Purity: ~98%