(2R,2'R,9'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethyl-5-oxospiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-5'-yl acetate

• ChemBase ID: 190370
• Molecular Formular: C26H36O5S
• Molecular Mass: 460.62604
• Monoisotopic Mass: 460.22834525
• SMILES: [C@@]12(C(=CC(OC(=O)C)CC2)C[C@H](C2C1CC[C@]1(C2CC[C@@]21OC(=O)CC2)C)SC(=O)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=C1)C[C@H](C1C2CC[C@]2(C1CC[C@]12CCC(=O)O1)C)SC(=O)C)C
• InChI: InChI=1S/C26H36O5S/c1-15(27)30-18-5-9-24(3)17(13-18)14-21(32-16(2)28)23-19(24)6-10-25(4)20(23)7-11-26(25)12-8-22(29)31-26/h13,18-21,23H,5-12,14H2,1-4H3/t18?,19?,20?,21-,23?,24+,25+,26-/m1/s1
• InChIKey: VOVJBCRTCDHDSH-UFCFHBMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,2'R,9'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethyl-5-oxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-yl acetate
• IUPAC Traditional name: (2R,2'R,9'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethyl-5-oxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-yl acetate

Database IDs

• PubChem SID: 164246280
• PubChem CID: 16397512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6665416
• LogD (pH = 7.4): 3.6665416
• Log P: 3.6665416
• Molar Refractivity: 123.5532 cm^3
• Polarizability: 49.451145 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds