(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-1-one

• ChemBase ID: 130678
• Molecular Formular: C20H32O6
• Molecular Mass: 368.46448
• Monoisotopic Mass: 368.21988874
• SMILES: C[C@@]1(CC(=O)[C@@]2([C@]3([C@H](CCC([C@@H]3[C@@H]([C@@H]([C@]2(O1)C)O)O)(C)C)O)C)O)C=C
• Canonical SMILES: C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](O)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O
• InChI: InChI=1S/C20H32O6/c1-7-17(4)10-12(22)20(25)18(5)11(21)8-9-16(2,3)14(18)13(23)15(24)19(20,6)26-17/h7,11,13-15,21,23-25H,1,8-10H2,2-6H3/t11-,13-,14-,15-,17-,18-,19+,20-/m0/s1
• InChIKey: WPDITXOBNLYZHH-KAACEJSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-1-one
• IUPAC Traditional name: (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-hexahydro-2H-naphtho[2,1-b]pyran-1-one
• Synonyms: 1α,6β,7β,9α-Tetrahydroxy-8,13-epoxy-labd-14-en-11-one; Deacetylforskolin from Coleus forskohlii; 脱乙酰毛喉素 来源于毛喉鞘蕊花

Database IDs

• CAS Number: 64657-20-1
• MDL Number: MFCD00079118
• PubChem SID: 24893766; 162224956
• PubChem CID: 10044542

CALCULATED PROPERTIES

• Acid pKa: 11.549918
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.9149898
• LogD (pH = 7.4): 0.9149595
• Log P: 0.9149902
• Molar Refractivity: 95.3166 cm^3
• Polarizability: 38.431896 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• 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%