(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-16'-yl acetate

• ChemBase ID: 107817
• Molecular Formular: C29H46O4
• Molecular Mass: 458.67314
• Monoisotopic Mass: 458.33960995
• SMILES: O=C(O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2([C@@H]4[C@@H](O[C@@]5(OC[C@@H](CC5)C)[C@H]4C)C[C@@H]32)C)C1)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)C)C
• InChI: InChI=1S/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3/t17-,18+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1
• InChIKey: LVRAKYNQYKVPIK-OMRXZHHXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-16'-yl acetate
• IUPAC Traditional name: (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-16'-yl acetate
• Synonyms: TIGOGENIN

Database IDs

• CAS Number: 2530-07-6
• PubChem SID: 162093534
• PubChem CID: 102278

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.77401
• LogD (pH = 7.4): 5.77401
• Log P: 5.77401
• Molar Refractivity: 128.5674 cm^3
• Polarizability: 51.91581 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205125

MP Biomedicals Rare Chemical collection