(1S,4S,7S,8R,9S,13R,16S)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl acetate

• ChemBase ID: 181043
• Molecular Formular: C24H34O4
• Molecular Mass: 386.52436
• Monoisotopic Mass: 386.24570957
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)C[C@H]2[C@@H]1[C@@H](C(=O)O2)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3C[C@H]3[C@@H]2[C@H](C)C(=O)O3)C)C1)C
• InChI: InChI=1S/C24H34O4/c1-13-21-20(28-22(13)26)12-19-17-6-5-15-11-16(27-14(2)25)7-9-23(15,3)18(17)8-10-24(19,21)4/h5,13,16-21H,6-12H2,1-4H3/t13-,16-,17+,18?,19?,20-,21-,23-,24-/m0/s1
• InChIKey: OWDSQNAIMXYQHD-KKANAUFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,7S,8R,9S,13R,16S)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-18-en-16-yl acetate
• IUPAC Traditional name: (1S,4S,7S,8R,9S,13R,16S)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-18-en-16-yl acetate

Database IDs

• PubChem SID: 164236953
• PubChem CID: 16395114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7801523
• LogD (pH = 7.4): 3.7801523
• Log P: 3.7801523
• Molar Refractivity: 106.607 cm^3
• Polarizability: 42.579018 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds