(1S,2S,5R,7R,10R,11S,14R,15R)-14-[(2R)-5-methoxy-5-oxopentan-2-yl]-2,15-dimethyl-16-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl benzoate

• ChemBase ID: 209525
• Molecular Formular: C32H44O5
• Molecular Mass: 508.68876
• Monoisotopic Mass: 508.31887451
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](OC(=O)c5ccccc5)CC4)CC3)C)CC1=O)CC[C@@H]2[C@@H](CCC(=O)OC)C)C
• Canonical SMILES: COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OC(=O)c1ccccc1)C
• InChI: InChI=1S/C32H44O5/c1-20(10-15-29(34)36-4)25-13-14-26-24-12-11-22-18-23(37-30(35)21-8-6-5-7-9-21)16-17-31(22,2)27(24)19-28(33)32(25,26)3/h5-9,20,22-27H,10-19H2,1-4H3/t20-,22-,23-,24+,25-,26+,27+,31+,32-/m1/s1
• InChIKey: IHSLYRNKWRVRNA-YUSNTVFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,10R,11S,14R,15R)-14-[(2R)-5-methoxy-5-oxopentan-2-yl]-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl benzoate
• IUPAC Traditional name: (1S,2S,5R,7R,10R,11S,14R,15R)-14-[(2R)-5-methoxy-5-oxopentan-2-yl]-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl benzoate

Database IDs

• PubChem SID: 164265435
• PubChem CID: 16402822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.9959807
• LogD (pH = 7.4): 6.9959807
• Log P: 6.9959807
• Molar Refractivity: 142.9656 cm^3
• Polarizability: 56.868206 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds