(1S,2R,4aS,6aR,6bR,7R,8aR,10R,11R,12aR,12bR,14bS)-7,10,11-tris(acetyloxy)-1,2,6a,6b,12a-pentamethyl-9-methylidene-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase ID: 305932
• Molecular Formular: C35H48O9
• Molecular Mass: 612.75022
• Monoisotopic Mass: 612.32983312
• SMILES: [C@@H]1([C@@H](C(=C)[C@H]2[C@](C1)([C@@H]1[C@@]([C@H](C2=O)OC(=O)C)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CC[C@H]([C@@H]1C)C)C)C)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@H]2C(=C)[C@@H](OC(=O)C)[C@@H](C[C@@]2([C@@H]2[C@]1(C)[C@]1(C)CC[C@@]3([C@H](C1=CC2)[C@@H](C)[C@@H](CC3)C)C(=O)O)C)OC(=O)C
• InChI: InChI=1S/C35H48O9/c1-17-12-13-35(31(40)41)15-14-33(8)23(26(35)18(17)2)10-11-25-32(7)16-24(42-20(4)36)29(43-21(5)37)19(3)27(32)28(39)30(34(25,33)9)44-22(6)38/h10,17-18,24-27,29-30H,3,11-16H2,1-2,4-9H3,(H,40,41)/t17-,18+,24-,25-,26+,27-,29-,30+,32-,33-,34+,35+/m1/s1
• InChIKey: WKAYYYDDELNBDD-DFCAPLAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4aS,6aR,6bR,7R,8aR,10R,11R,12aR,12bR,14bS)-7,10,11-tris(acetyloxy)-1,2,6a,6b,12a-pentamethyl-9-methylidene-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC Traditional name: (1S,2R,4aS,6aR,6bR,7R,8aR,10R,11R,12aR,12bR,14bS)-7,10,11-tris(acetyloxy)-1,2,6a,6b,12a-pentamethyl-9-methylidene-8-oxo-1,2,3,4,5,6,7,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• Synonyms: NPD-N

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 4.3338013
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3512015
• LogD (pH = 7.4): 1.6060482
• Log P: 4.544176
• Molar Refractivity: 159.8219 cm^3
• Polarizability: 64.00774 Å^3
• Polar Surface Area: 133.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder