4,5,11-trihydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

• ChemBase ID: 103230
• Molecular Formular: C27H44O7
• Molecular Mass: 480.63406
• Monoisotopic Mass: 480.30870375
• SMILES: CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
• Canonical SMILES: OC1CC2(C)C(CC1O)C(=O)C=C1C2CCC2(C1(O)CCC2C(C(CCC(O)(C)C)O)(O)C)C
• InChI: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3
• InChIKey: NKDFYOWSKOHCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,11-trihydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one
• IUPAC Traditional name: 4,5,11-trihydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one
• Synonyms: β-Ecdysone; Insect moulting hormone; Polypodine A; 2β,3β,14α,20β,22,25-Hexahydroxy-7-cholesten-6-one; 20-Hydroxyecdysone; β-ECDYSTERONE; Ecdysterone; 2 β,3β,14α,20 β,22,25-Hexahydroxy-7-cholesten-6-one; 20-HYDROXYECDYSONE

Database IDs

• CAS Number: 5289-74-7
• PubChem SID: 162090929
• PubChem CID: 271605

CALCULATED PROPERTIES

• Acid pKa: 13.25748
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 0.6098622
• LogD (pH = 7.4): 0.6098616
• Log P: 0.6098622
• Molar Refractivity: 128.8758 cm^3
• Polarizability: 51.132343 Å^3
• Polar Surface Area: 138.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 245-247°C

Safety Information

• Storage Condition: 0°C; 0°C, Store Under Nitrogen
• RTECS: FZ8060000

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02157434

Crystalline
Purity: 95%

MP Biomedicals - 02151024

Crystalline