(1S,2S,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 acetate

• ChemBase ID: 192914
• Molecular Formular: C31H47NO4
• Molecular Mass: 497.70918
• Monoisotopic Mass: 497.35050899
• SMILES: [C@]12(N(C(=O)C)C[C@@H](CC2)C)O[C@@H]2[C@@H]([C@@]3([C@H]([C@H]4C([C@@]5(C(=CC4)C[C@@H](OC(=O)C)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@@H](C1)[C@@H]1CC=C3[C@](C1CC2)(C)CC[C@@H](C3)OC(=O)C)C
• InChI: InChI=1S/C31H47NO4/c1-18-9-14-31(32(17-18)20(3)33)19(2)28-27(36-31)16-26-24-8-7-22-15-23(35-21(4)34)10-12-29(22,5)25(24)11-13-30(26,28)6/h7,18-19,23-28H,8-17H2,1-6H3/t18-,19+,23+,24-,25?,26+,27+,28+,29+,30+,31-/m1/s1
• InChIKey: CUIHFVBXGFUGAP-COCDVOPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,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 acetate
• IUPAC Traditional name: (1S,2S,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 acetate

Database IDs

• PubChem SID: 164248824
• PubChem CID: 16397948

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.660944
• LogD (pH = 7.4): 4.6609454
• Log P: 4.6609454
• Molar Refractivity: 140.6642 cm^3
• Polarizability: 55.874847 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds