3-({2-[(2R,13R,15R)-13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-13-yl]-2-oxoethyl}sulfanyl)propanoic acid

• ChemBase ID: 183944
• Molecular Formular: C24H34O5S
• Molecular Mass: 434.58876
• Monoisotopic Mass: 434.21269519
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C3[C@@](C[C@](C3)(C(=O)CSCCC(=O)O)O)(CCC12)C)C
• Canonical SMILES: OC(=O)CCSCC(=O)[C@@]1(O)CC2[C@](C1)(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C24H34O5S/c1-22-8-6-18-17(4-3-15-11-16(25)5-9-23(15,18)2)19(22)12-24(29,14-22)20(26)13-30-10-7-21(27)28/h11,17-19,29H,3-10,12-14H2,1-2H3,(H,27,28)/t17?,18?,19?,22-,23+,24-/m1/s1
• InChIKey: WDCBJRUXJJRFIT-DVKLNGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(2R,13R,15R)-13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-13-yl]-2-oxoethyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 3-({2-[(2R,13R,15R)-13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-13-yl]-2-oxoethyl}sulfanyl)propanoic acid

Database IDs

• PubChem SID: 164239854
• PubChem CID: 16395844

CALCULATED PROPERTIES

• Acid pKa: 3.9879158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9489774
• LogD (pH = 7.4): 0.3041032
• Log P: 3.4700646
• Molar Refractivity: 117.5727 cm^3
• Polarizability: 46.139774 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds