(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-1'-acetyl-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl propanoate

• ChemBase ID: 191700
• Molecular Formular: C32H51NO4
• Molecular Mass: 513.75164
• Monoisotopic Mass: 513.38180912
• 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@H](C[C@@H](OC(=O)CC)CC5)CC4)C)CC3)C2)C)[C@@H]1C
• Canonical SMILES: CCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]2(O1)CC[C@@H](CN2C(=O)C)C)C)C
• InChI: InChI=1S/C32H51NO4/c1-7-28(35)36-23-11-13-30(5)22(16-23)8-9-24-25(30)12-14-31(6)26(24)17-27-29(31)20(3)32(37-27)15-10-19(2)18-33(32)21(4)34/h19-20,22-27,29H,7-18H2,1-6H3/t19-,20-,22-,23-,24+,25-,26-,27-,29-,30-,31-,32-/m0/s1
• InChIKey: DXMDPHAXDRRXJJ-HTORHFJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-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'-piperidine]-16-yl propanoate
• IUPAC Traditional name: (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-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'-piperidine]-16-yl propanoate

Database IDs

• PubChem SID: 164247610
• PubChem CID: 16397714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7670593
• LogD (pH = 7.4): 5.7670608
• Log P: 5.7670608
• Molar Refractivity: 144.4411 cm^3
• Polarizability: 57.95776 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