(1S,2R,5S,10R,11S,13Z,15S)-5-hydroxy-2,15-dimethyl-13-(thiophen-2-ylmethylidene)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

• ChemBase ID: 208502
• Molecular Formular: C24H30O2S
• Molecular Mass: 382.5588
• Monoisotopic Mass: 382.1966512
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)C/C(=C/c2sccc2)/C1=O)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C/C(=C/c3cccs3)/C2=O)C)C1)C
• InChI: InChI=1S/C24H30O2S/c1-23-9-7-17(25)14-16(23)5-6-19-20(23)8-10-24(2)21(19)13-15(22(24)26)12-18-4-3-11-27-18/h3-5,11-12,17,19-21,25H,6-10,13-14H2,1-2H3/b15-12-/t17-,19+,20-,21-,23-,24-/m0/s1
• InChIKey: IWWSCPLMANPYFX-VQAWOUTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,13Z,15S)-5-hydroxy-2,15-dimethyl-13-(thiophen-2-ylmethylidene)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• IUPAC Traditional name: (1S,2R,5S,10R,11S,13Z,15S)-5-hydroxy-2,15-dimethyl-13-(thiophen-2-ylmethylidene)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one

Database IDs

• PubChem SID: 164264412
• PubChem CID: 11876295

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.329033
• LogD (pH = 7.4): 5.329033
• Log P: 5.329033
• Molar Refractivity: 111.6952 cm^3
• Polarizability: 43.17951 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds