methyl 2-({2-[(2R,13R,15R)-13,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-13-yl]-2-oxoethyl}sulfanyl)acetate

• ChemBase ID: 184631
• Molecular Formular: C24H34O6S
• Molecular Mass: 450.58816
• Monoisotopic Mass: 450.20760981
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)C(C2)O)C[C@@](C1)(C(=O)CSCC(=O)OC)O)C
• Canonical SMILES: COC(=O)CSCC(=O)[C@@]1(O)CC2[C@](C1)(C)CC(C1C2CCC2=CC(=O)CC[C@]12C)O
• InChI: InChI=1S/C24H34O6S/c1-22-10-18(26)21-16(5-4-14-8-15(25)6-7-23(14,21)2)17(22)9-24(29,13-22)19(27)11-31-12-20(28)30-3/h8,16-18,21,26,29H,4-7,9-13H2,1-3H3/t16?,17?,18?,21?,22-,23+,24-/m1/s1
• InChIKey: RSOVQQJKSMPCRP-VVQQXKETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({2-[(2R,13R,15R)-13,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-13-yl]-2-oxoethyl}sulfanyl)acetate
• IUPAC Traditional name: methyl 2-({2-[(2R,13R,15R)-13,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-13-yl]-2-oxoethyl}sulfanyl)acetate

Database IDs

• PubChem SID: 164240541
• PubChem CID: 16396036

CALCULATED PROPERTIES

• Acid pKa: 12.992005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8626248
• LogD (pH = 7.4): 1.862624
• Log P: 1.8626251
• Molar Refractivity: 119.3333 cm^3
• Polarizability: 47.0368 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds