(1S,2R,10S,11S,14R,15S,17S)-14-(2-{[(ethylsulfanyl)methanethioyl]sulfanyl}acetyl)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 209538
• Molecular Formular: C24H34O4S3
• Molecular Mass: 482.71936
• Monoisotopic Mass: 482.16192257
• SMILES: [C@]12([C@@](C(=O)CSC(=S)SCC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: CCSC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C24H34O4S3/c1-4-30-21(29)31-13-19(27)24(28)10-8-17-16-6-5-14-11-15(25)7-9-22(14,2)20(16)18(26)12-23(17,24)3/h11,16-18,20,26,28H,4-10,12-13H2,1-3H3/t16-,17-,18-,20+,22-,23-,24-/m0/s1
• InChIKey: DCORKRHWPIQKNU-ZJUZSDNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S,17S)-14-(2-{[(ethylsulfanyl)methanethioyl]sulfanyl}acetyl)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15S,17S)-14-(2-{[(ethylsulfanyl)methanethioyl]sulfanyl}acetyl)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164265448
• PubChem CID: 16402830

CALCULATED PROPERTIES

• Acid pKa: 12.657446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.676408
• LogD (pH = 7.4): 4.6764054
• Log P: 4.676408
• Molar Refractivity: 133.7028 cm^3
• Polarizability: 52.787716 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds