(1S)-1-[(1S,2S,5R,7R,10S,11S,14S,15S)-5-(acetyloxy)-2,15-dimethyl-17-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethyl acetate

• ChemBase ID: 210570
• Molecular Formular: C25H38O5
• Molecular Mass: 418.56622
• Monoisotopic Mass: 418.27192432
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@H](OC(=O)C)CC4)C)C(=O)C1)CC[C@@H]2[C@@H](OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2[C@@H](OC(=O)C)C)C)C
• InChI: InChI=1S/C25H38O5/c1-14(29-15(2)26)20-8-9-21-19-7-6-17-12-18(30-16(3)27)10-11-24(17,4)23(19)22(28)13-25(20,21)5/h14,17-21,23H,6-13H2,1-5H3/t14-,17+,18+,19-,20+,21-,23+,24-,25+/m0/s1
• InChIKey: YFQHKGUJGTVODY-YZLSMURDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[(1S,2S,5R,7R,10S,11S,14S,15S)-5-(acetyloxy)-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethyl acetate
• IUPAC Traditional name: (1S)-1-[(1S,2S,5R,7R,10S,11S,14S,15S)-5-(acetyloxy)-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethyl acetate

Database IDs

• PubChem SID: 164266480
• PubChem CID: 11876490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7384374
• LogD (pH = 7.4): 3.7384374
• Log P: 3.7384374
• Molar Refractivity: 112.9051 cm^3
• Polarizability: 45.47424 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds