(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6,15-dione

• ChemBase ID: 304576
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: C1=C[C@@]2([C@@H](C(C1=O)(C)C)C[C@H]([C@]13[C@H]2CC[C@H]([C@H]1O)C(=C)C3=O)O)C
• Canonical SMILES: C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)C=CC(=O)C1(C)C
• InChI: InChI=1S/C20H26O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h7-8,11-13,15,17,22,24H,1,5-6,9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1
• InChIKey: CNTXARLHZHVLRV-MJTHGBBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadec-7-ene-6,15-dione
• IUPAC Traditional name: (1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadec-7-ene-6,15-dione
• Synonyms: Liangshanin A

Database IDs

• CAS Number: 122717-54-8

CALCULATED PROPERTIES

• Acid pKa: 13.949457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.407661
• LogD (pH = 7.4): 2.4076607
• Log P: 2.407661
• Molar Refractivity: 91.1319 cm^3
• Polarizability: 35.56064 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5