(1S,2S,4S,5'R,6R,7S,8R,9S,12S,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 hexanoate

• ChemBase ID: 210309
• Molecular Formular: C35H55NO4
• Molecular Mass: 553.8155
• Monoisotopic Mass: 553.41310925
• SMILES: [C@]12(N(C(=O)C)C[C@@H](CC2)C)O[C@@H]2[C@@H]([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC4)C[C@@H](OC(=O)CCCCC)CC5)C)CC3)C2)C)[C@@H]1C
• Canonical SMILES: CCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CN2C(=O)C)C)C)C1)C
• InChI: InChI=1S/C35H55NO4/c1-7-8-9-10-31(38)39-26-14-16-33(5)25(19-26)11-12-27-28(33)15-17-34(6)29(27)20-30-32(34)23(3)35(40-30)18-13-22(2)21-36(35)24(4)37/h11,22-23,26-30,32H,7-10,12-21H2,1-6H3/t22-,23+,26+,27-,28+,29+,30+,32+,33+,34+,35-/m1/s1
• InChIKey: WMEZNRKNUCPQAD-JNTIQAPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S,5'R,6R,7S,8R,9S,12S,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 hexanoate
• IUPAC Traditional name: (1S,2S,4S,5'R,6R,7S,8R,9S,12S,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 hexanoate

Database IDs

• PubChem SID: 164266219
• PubChem CID: 16403227

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.6951857
• LogD (pH = 7.4): 6.695187
• Log P: 6.695187
• Molar Refractivity: 159.0941 cm^3
• Polarizability: 63.24173 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds