(2R,2'R,9'R,10'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-ene-5,5'-dione

• ChemBase ID: 119367
• Molecular Formular: C24H32O4S
• Molecular Mass: 416.57348
• Monoisotopic Mass: 416.2021305
• SMILES: [C@@]12(C(=CC(=O)CC2)C[C@H]([C@@H]2C1CC[C@]1(C2CC[C@@]21OC(=O)CC2)C)SC(=O)C)C
• Canonical SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2(C2[C@@H]1C1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C
• InChI: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17?,18?,19-,21-,22+,23+,24-/m1/s1
• InChIKey: LXMSZDCAJNLERA-QAZKTBEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,2'R,9'R,10'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-5,5'-dione
• IUPAC Traditional name: (2R,2'R,9'R,10'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-5,5'-dione
• Synonyms: S-((2'R,7R,8R,10R,13S)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl) ethanethioate

Database IDs

• PubChem SID: 162107547
• PubChem CID: 16394537

CALCULATED PROPERTIES

• Acid pKa: 18.006086
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6367545
• LogD (pH = 7.4): 3.6367545
• Log P: 3.6367545
• Molar Refractivity: 113.5043 cm^3
• Polarizability: 45.06745 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds