4-[(9S,13S,18S)-16-(acetyloxy)-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutyl acetate

• ChemBase ID: 186379
• Molecular Formular: C31H46O6
• Molecular Mass: 514.69334
• Monoisotopic Mass: 514.32943919
• SMILES: [C@]12(C3C(OC(=C3C)CCC(COC(=O)C)C)CC1C1C([C@@]3([C@H](CC(OC(=O)C)CC3)CC1)C)CC2=O)C
• Canonical SMILES: CC(CCC1=C(C)C2C(O1)CC1[C@]2(C)C(=O)CC2C1CC[C@@H]1[C@]2(C)CCC(C1)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C31H46O6/c1-17(16-35-19(3)32)7-10-26-18(2)29-27(37-26)14-25-23-9-8-21-13-22(36-20(4)33)11-12-30(21,5)24(23)15-28(34)31(25,29)6/h17,21-25,27,29H,7-16H2,1-6H3/t17?,21-,22?,23?,24?,25?,27?,29?,30-,31+/m0/s1
• InChIKey: DALDARSBWLFEJZ-ZLVRARPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9S,13S,18S)-16-(acetyloxy)-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-6-en-6-yl]-2-methylbutyl acetate
• IUPAC Traditional name: 4-[(9S,13S,18S)-16-(acetyloxy)-7,9,13-trimethyl-10-oxo-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-6-en-6-yl]-2-methylbutyl acetate

Database IDs

• PubChem SID: 164242289
• PubChem CID: 16396566

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.465017
• LogD (pH = 7.4): 4.465017
• Log P: 4.465017
• Molar Refractivity: 141.5931 cm^3
• Polarizability: 56.24372 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds