(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-(2-{[(propan-2-yloxy)methanethioyl]sulfanyl}acetyl)tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

• ChemBase ID: 208730
• Molecular Formular: C25H34O5S2
• Molecular Mass: 478.66446
• Monoisotopic Mass: 478.18476619
• SMILES: [C@]12([C@@](C(=O)CSC(=S)OC(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: CC(OC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C25H34O5S2/c1-14(2)30-22(31)32-13-20(28)25(29)10-8-18-17-6-5-15-11-16(26)7-9-23(15,3)21(17)19(27)12-24(18,25)4/h11,14,17-18,21,29H,5-10,12-13H2,1-4H3/t17-,18-,21+,23-,24-,25-/m0/s1
• InChIKey: QDYQITIXFSXAGV-HLRHFADPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-(2-{[(propan-2-yloxy)methanethioyl]sulfanyl}acetyl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15S)-14-hydroxy-14-{2-[(isopropoxymethanethioyl)sulfanyl]acetyl}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione

Database IDs

• PubChem SID: 164264640
• PubChem CID: 16402396

CALCULATED PROPERTIES

• Acid pKa: 12.6482935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8276453
• LogD (pH = 7.4): 4.827643
• Log P: 4.8276453
• Molar Refractivity: 130.8515 cm^3
• Polarizability: 51.708828 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