(3R,4aR,5S,6S,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl acetate

• ChemBase ID: 131236
• Molecular Formular: C22H34O7
• Molecular Mass: 410.50116
• Monoisotopic Mass: 410.23045343
• SMILES: CC(=O)O[C@@H]1[C@@H]([C@@]2([C@](C(=O)C[C@](O2)(C)C=C)([C@@]2(C1C(CC[C@@H]2O)(C)C)C)O)C)O
• Canonical SMILES: C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](O)[C@H](C1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)C)O
• InChI: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16?,17-,19-,20-,21+,22-/m0/s1
• InChIKey: CLOQVZCSBYBUPB-VDCUXWMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4aR,5S,6S,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl acetate
• IUPAC Traditional name: (3R,4aR,5S,6S,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-hexahydro-2H-naphtho[2,1-b]pyran-6-yl acetate
• Synonyms: 6-Acetyl-7-deacetylforskolin; 6β-乙酰氧基-1α,7β,9α-三羟基-8,13-环氧-异佛司可林-14-烯-11-酮; 异佛司可林; 6-乙酰-7-脱乙酰福斯考灵

Database IDs

• CAS Number: 64657-21-2
• MDL Number: MFCD00078929
• PubChem SID: 162225514; 24891448
• PubChem CID: 10001602

CALCULATED PROPERTIES

• Acid pKa: 11.550784
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3561152
• LogD (pH = 7.4): 1.356085
• Log P: 1.3561156
• Molar Refractivity: 104.4681 cm^3
• Polarizability: 42.281574 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - A9420

Biochem/physiol Actions
具有正性肌力和腺苷酸环化酶激活特性的抗高血压药