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

• ChemBase ID: 130681
• Molecular Formular: C20H32O5
• Molecular Mass: 352.46508
• Monoisotopic Mass: 352.22497412
• SMILES: C[C@]12CCCC([C@@H]1[C@@H]([C@@H]([C@@]1([C@@]2(C(=O)C[C@](O1)(C)C=C)O)C)O)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)CCCC1(C)C)O)O
• InChI: InChI=1S/C20H32O5/c1-7-17(4)11-12(21)20(24)18(5)10-8-9-16(2,3)14(18)13(22)15(23)19(20,6)25-17/h7,13-15,22-24H,1,8-11H2,2-6H3/t13-,14-,15-,17-,18-,19+,20-/m0/s1
• InChIKey: BEXJRVNGEWHUJR-FTFGDVISSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 121606-18-6
• MDL Number: MFCD00133012
• PubChem SID: 24893784; 162224959
• PubChem CID: 14219442

CALCULATED PROPERTIES

• Acid pKa: 11.624999
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1458008
• LogD (pH = 7.4): 2.1457753
• Log P: 2.1458013
• Molar Refractivity: 93.8011 cm^3
• Polarizability: 37.782654 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%