3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

• ChemBase ID: 304258
• Molecular Formular: C30H50O5
• Molecular Mass: 490.715
• Monoisotopic Mass: 490.3658247
• SMILES: C(C[C@]1([C@H](C(=C)C)CC[C@@]2([C@@H]1CC[C@H]1[C@]2(CC[C@@H]1[C@]1(OC(CC1)(C(C)(C)O)O)C)C)C)C)C(=O)O
• Canonical SMILES: OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CCC(O1)(O)C(O)(C)C)C)C(=C)C
• InChI: InChI=1S/C30H50O5/c1-19(2)20-11-16-28(7)23(26(20,5)14-13-24(31)32)10-9-21-22(12-15-27(21,28)6)29(8)17-18-30(34,35-29)25(3,4)33/h20-23,33-34H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,26-,27+,28+,29-,30?/m0/s1
• InChIKey: UTPZDJKEZVYWGA-KWGMKSPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
• IUPAC Traditional name: 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
• Synonyms: Aglinin A

Database IDs

• CAS Number: 246868-97-3

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.9703317
• LogD (pH = 7.4): 3.2132268
• Log P: 5.614753
• Molar Refractivity: 137.9141 cm^3
• Polarizability: 55.266994 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 4.9667034

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.5