(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-10'-one

• ChemBase ID: 109313
• Molecular Formular: C27H42O4
• Molecular Mass: 430.61998
• Monoisotopic Mass: 430.30830982
• SMILES: O=C1C[C@@H]2[C@@]3(C)CC[C@H](O)C[C@@H]3CC[C@H]2[C@H]2[C@]1([C@@H]1[C@@H](O[C@@]3(OC[C@@H](CC3)C)[C@H]1C)C2)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=O)(C)CC[C@@H](C3)O)C
• InChI: InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1
• InChIKey: QOLRLLFJMZLYQJ-LOBDNJQFSA-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)-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-10'-one
• IUPAC Traditional name: hecogenin
• Synonyms: HECOGENIN

Database IDs

• CAS Number: 467-55-0
• EC Number: 207-392-4
• PubChem SID: 162095007
• PubChem CID: 91453

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.6656017
• LogD (pH = 7.4): 4.6656017
• Log P: 4.6656017
• Molar Refractivity: 120.1091 cm^3
• Polarizability: 48.16152 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 18.296396
• H Acceptors: 4

DETAILS

MP Biomedicals - 05210585

MP Biomedicals Rare Chemical collection