(2R,14R,15S)-14-hydroxy-14-{2-[(2-hydroxyethyl)sulfanyl]acetyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 191499
• Molecular Formular: C23H34O4S
• Molecular Mass: 406.57866
• Monoisotopic Mass: 406.21778057
• SMILES: [C@]12([C@@](C(=O)CSCCO)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: OCCSCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H34O4S/c1-21-8-5-16(25)13-15(21)3-4-17-18(21)6-9-22(2)19(17)7-10-23(22,27)20(26)14-28-12-11-24/h13,17-19,24,27H,3-12,14H2,1-2H3/t17?,18?,19?,21-,22-,23-/m0/s1
• InChIKey: WKAQQKOGFMXBAK-SORVZPOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-hydroxy-14-{2-[(2-hydroxyethyl)sulfanyl]acetyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,14R,15S)-14-hydroxy-14-{2-[(2-hydroxyethyl)sulfanyl]acetyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164247409
• PubChem CID: 16397671

CALCULATED PROPERTIES

• Acid pKa: 12.664187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0649664
• LogD (pH = 7.4): 3.064964
• Log P: 3.0649664
• Molar Refractivity: 113.081 cm^3
• Polarizability: 44.388004 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds