2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl octadecanoate

• ChemBase ID: 210209
• Molecular Formular: C39H64O5
• Molecular Mass: 612.92246
• Monoisotopic Mass: 612.47537515
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCCCCCCCCCCCCCCCC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C39H64O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(42)44-29-35(41)39(43)27-24-34-32-21-20-30-28-31(40)22-25-37(30,2)33(32)23-26-38(34,39)3/h28,32-34,43H,4-27,29H2,1-3H3/t32-,33+,34+,37+,38+,39+/m1/s1
• InChIKey: IOMFTBLAJCYZSH-UVLGRPEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl octadecanoate
• IUPAC Traditional name: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl octadecanoate

Database IDs

• PubChem SID: 164266119
• PubChem CID: 16403181

CALCULATED PROPERTIES

• Acid pKa: 12.61695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 10.394122
• LogD (pH = 7.4): 10.39412
• Log P: 10.394122
• Molar Refractivity: 178.6009 cm^3
• Polarizability: 70.93321 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds