(1S,4S,5'R,6R,7S,8R,9S,13R,16S)-1'-acetyl-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidin]-18-en-16-yl benzoate

• ChemBase ID: 186020
• Molecular Formular: C36H49NO4
• Molecular Mass: 559.77856
• Monoisotopic Mass: 559.36615905
• SMILES: [C@]12(N(C(=O)C)C[C@@H](CC2)C)O[C@@H]2[C@@H]([C@@]3(C([C@H]4C([C@@]5(C(=CC4)C[C@@H](OC(=O)c4ccccc4)CC5)C)CC3)C2)C)[C@@H]1C
• Canonical SMILES: C[C@@H]1CC[C@@]2(N(C1)C(=O)C)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC=C3[C@](C1CC2)(C)CC[C@@H](C3)OC(=O)c1ccccc1)C
• InChI: InChI=1S/C36H49NO4/c1-22-13-18-36(37(21-22)24(3)38)23(2)32-31(41-36)20-30-28-12-11-26-19-27(40-33(39)25-9-7-6-8-10-25)14-16-34(26,4)29(28)15-17-35(30,32)5/h6-11,22-23,27-32H,12-21H2,1-5H3/t22-,23+,27+,28-,29?,30?,31+,32+,34+,35+,36-/m1/s1
• InChIKey: PXHHDOYCNJULEB-AHIKNPMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5'R,6R,7S,8R,9S,13R,16S)-1'-acetyl-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidin]-18-en-16-yl benzoate
• IUPAC Traditional name: (1S,4S,5'R,6R,7S,8R,9S,13R,16S)-1'-acetyl-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidin]-18-en-16-yl benzoate

Database IDs

• PubChem SID: 164241930
• PubChem CID: 16396445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.7151184
• LogD (pH = 7.4): 6.71512
• Log P: 6.71512
• Molar Refractivity: 161.3347 cm^3
• Polarizability: 63.601814 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds