(1R,4aS,10aR)-7-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

• ChemBase ID: 304083
• Molecular Formular: C17H22O3
• Molecular Mass: 274.35478
• Monoisotopic Mass: 274.15689456
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(CC2)cc(cc1)O)C)(C)C(=O)O
• Canonical SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
• InChI: InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h5-6,10,14,18H,3-4,7-9H2,1-2H3,(H,19,20)/t14-,16-,17-/m1/s1
• InChIKey: DWHTYLMRWXUGJL-DJIMGWMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,10aR)-7-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
• IUPAC Traditional name: (1R,4aS,10aR)-7-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• Synonyms: 13-Hydroxy-8,11,13-podocarpatrien-18-oic acid

Database IDs

• CAS Number: 61597-83-9

CALCULATED PROPERTIES

• Acid pKa: 4.4523535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1166706
• LogD (pH = 7.4): 1.3503214
• Log P: 4.20019
• Molar Refractivity: 77.2341 cm^3
• Polarizability: 30.161385 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.