methyl 2-({2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl}sulfanyl)acetate

• ChemBase ID: 210431
• Molecular Formular: C24H32O6S
• Molecular Mass: 448.57228
• Monoisotopic Mass: 448.19195974
• SMILES: [C@]12([C@@](C(=O)CSCC(=O)OC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: COC(=O)CSCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C24H32O6S/c1-22-8-6-15(25)10-14(22)4-5-16-17-7-9-24(29,19(27)12-31-13-20(28)30-3)23(17,2)11-18(26)21(16)22/h10,16-17,21,29H,4-9,11-13H2,1-3H3/t16-,17-,21+,22-,23-,24-/m0/s1
• InChIKey: AIJFMQZZYUFIQB-NSICTAEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl}sulfanyl)acetate
• IUPAC Traditional name: methyl 2-({2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl}sulfanyl)acetate

Database IDs

• PubChem SID: 164266341
• PubChem CID: 14333420

CALCULATED PROPERTIES

• Acid pKa: 12.649565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4040468
• LogD (pH = 7.4): 2.4040444
• Log P: 2.4040468
• Molar Refractivity: 118.2541 cm^3
• Polarizability: 46.49454 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds