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

• ChemBase ID: 207168
• Molecular Formular: C31H49NO3
• Molecular Mass: 483.72566
• Monoisotopic Mass: 483.37124443
• SMILES: [C@]12(N(C(=O)CCC)C[C@@H](CC2)C)O[C@@H]2[C@@H]([C@@]3(C([C@H]4C([C@@]5(C(=CC4)C[C@H](CC5)O)C)CC3)C2)C)[C@@H]1C
• Canonical SMILES: CCCC(=O)N1C[C@H](C)CC[C@@]21O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC=C3[C@](C1CC2)(C)CC[C@@H](C3)O)C
• InChI: InChI=1S/C31H49NO3/c1-6-7-27(34)32-18-19(2)10-15-31(32)20(3)28-26(35-31)17-25-23-9-8-21-16-22(33)11-13-29(21,4)24(23)12-14-30(25,28)5/h8,19-20,22-26,28,33H,6-7,9-18H2,1-5H3/t19-,20+,22+,23-,24?,25?,26+,28+,29+,30+,31-/m1/s1
• InChIKey: FIZHQYRFEXOULK-XDTIXSBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,4S,5'R,6R,7S,8R,9S,13R,16S)-16-hydroxy-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-1'-yl]butan-1-one
• IUPAC Traditional name: 1-[(1S,4S,5'R,6R,7S,8R,9S,13R,16S)-16-hydroxy-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-1'-yl]butan-1-one

Database IDs

• PubChem SID: 164263078
• PubChem CID: 16401781

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.364921
• LogD (pH = 7.4): 5.3649244
• Log P: 5.3649244
• Molar Refractivity: 140.7406 cm^3
• Polarizability: 55.731293 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds