(2R,3R)-2,6-dihydroxy-6-methyl-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.02,7.011,15]heptadec-9-en-14-yl]heptan-3-yl acetate

• ChemBase ID: 133159
• Molecular Formular: C29H46O8
• Molecular Mass: 522.67074
• Monoisotopic Mass: 522.31926843
• SMILES: CC(=O)O[C@H](CCC(C)(C)O)[C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]1C2=CC(=O)[C@H]2[C@@]1(C[C@@H]([C@@H](C2)O)O)C)C)O)O
• Canonical SMILES: CC(=O)O[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)CCC(O)(C)C
• InChI: InChI=1S/C29H46O8/c1-16(30)37-24(9-10-25(2,3)34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
• InChIKey: YAIZECBIJHIPCU-FORVDKSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,6-dihydroxy-6-methyl-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]heptan-3-yl acetate
• IUPAC Traditional name: (2R,3R)-2,6-dihydroxy-6-methyl-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]heptan-3-yl acetate
• Synonyms: 2β,3β,14,20,22(R),25-Hexahydroxy-7-cholesten-6-one 22-acetate; 7-Cholestene-2β,3β,14,20,22(R),25-hexol-6-one 22-acetate; 20-Hydroxyecdysone 22-acetate

Database IDs

• CAS Number: 22799-02-6
• MDL Number: MFCD00079355
• PubChem SID: 162227436; 24895682
• PubChem CID: 15607741

CALCULATED PROPERTIES

• Acid pKa: 13.333105
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.0509876
• LogD (pH = 7.4): 1.0509871
• Log P: 1.0509876
• Molar Refractivity: 138.0273 cm^3
• Polarizability: 54.97888 Å^3
• Polar Surface Area: 144.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%