(1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-8-one

• ChemBase ID: 304126
• Molecular Formular: C27H44O6
• Molecular Mass: 464.63466
• Monoisotopic Mass: 464.31378913
• SMILES: [C@H]1([C@@H](C[C@@H]2[C@](C1)([C@@H]1C(=CC2=O)[C@]2([C@](CC1)([C@H](CC2)[C@]([C@@H](CCC(C)C)O)(O)C)C)O)C)O)O
• Canonical SMILES: CC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C
• InChI: InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
• InChIKey: PJYYBCXMCWDUAZ-JJJZTNILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one
• IUPAC Traditional name: ponasterone A
• Synonyms: 25-Deoxyecdysterone; Ponasterone A

Database IDs

• CAS Number: 13408-56-5

CALCULATED PROPERTIES

• Acid pKa: 13.261564
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 2.080977
• LogD (pH = 7.4): 2.0809762
• Log P: 2.080977
• Molar Refractivity: 127.0397 cm^3
• Polarizability: 50.48899 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0