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

• ChemBase ID: 207883
• Molecular Formular: C24H34O5S
• Molecular Mass: 434.58876
• Monoisotopic Mass: 434.21269519
• 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)CC2)O)C
• Canonical SMILES: COC(=O)CSCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C24H34O5S/c1-22-9-6-16(25)12-15(22)4-5-17-18(22)7-10-23(2)19(17)8-11-24(23,28)20(26)13-30-14-21(27)29-3/h12,17-19,28H,4-11,13-14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1
• InChIKey: SWMNJCHAFXNFGX-PDUMRIMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263793
• PubChem CID: 14333419

CALCULATED PROPERTIES

• Acid pKa: 12.665424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3272974
• LogD (pH = 7.4): 3.327295
• Log P: 3.3272974
• Molar Refractivity: 117.5868 cm^3
• Polarizability: 46.39189 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds