3-[(1S,4R,5R,8S,9S,12R,13R)-12-(1,2-dihydroxypropan-2-yl)-4,8-dimethyl-5-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]tetracyclo[7.5.0.01,13.04,8]tetradecan-13-yl]propanoic acid

• ChemBase ID: 304672
• Molecular Formular: C30H48O5
• Molecular Mass: 488.69912
• Monoisotopic Mass: 488.35017464
• SMILES: [C@]12([C@@H](CC[C@@H]3[C@]1(CC[C@]1([C@]3(CC[C@@H]1[C@H](C)CC/C=C(/C=O)\C)C)C)C2)C(CO)(C)O)CCC(=O)O
• Canonical SMILES: O=C/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]([C@]3(C1)CCC(=O)O)C(CO)(O)C)C)C)/C
• InChI: InChI=1S/C30H48O5/c1-20(17-31)7-6-8-21(2)22-11-13-27(4)23-9-10-24(28(5,35)19-32)29(14-12-25(33)34)18-30(23,29)16-15-26(22,27)3/h7,17,21-24,32,35H,6,8-16,18-19H2,1-5H3,(H,33,34)/b20-7+/t21-,22-,23+,24+,26-,27+,28?,29-,30+/m1/s1
• InChIKey: XDQDTZXKPKVGKT-LPARWXRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(1,2-dihydroxypropan-2-yl)-4,8-dimethyl-5-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoic acid
• IUPAC Traditional name: 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(1,2-dihydroxypropan-2-yl)-4,8-dimethyl-5-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoic acid
• Synonyms: Gardenoin J

Database IDs

• CAS Number: 1345109-46-7

CALCULATED PROPERTIES

• Acid pKa: 4.6793294
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.7785408
• LogD (pH = 7.4): 2.0006874
• Log P: 4.6594844
• Molar Refractivity: 138.2058 cm^3
• Polarizability: 54.64866 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder