(6R,7S,9S,13R)-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 butanoate

• ChemBase ID: 189903
• Molecular Formular: C33H51NO4
• Molecular Mass: 525.76234
• Monoisotopic Mass: 525.38180912
• SMILES: [C@]12(N(C(=O)C)CC(CC2)C)OC2C([C@@]3(C(C4C([C@@]5(C(=CC4)CC(OC(=O)CCC)CC5)C)CC3)C2)C)[C@@H]1C
• Canonical SMILES: CCCC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC3C2[C@H](C)[C@]2(O3)CCC(CN2C(=O)C)C)C)C1)C
• InChI: InChI=1S/C33H51NO4/c1-7-8-29(36)37-24-12-14-31(5)23(17-24)9-10-25-26(31)13-15-32(6)27(25)18-28-30(32)21(3)33(38-28)16-11-20(2)19-34(33)22(4)35/h9,20-21,24-28,30H,7-8,10-19H2,1-6H3/t20?,21-,24?,25?,26?,27?,28?,30?,31-,32-,33+/m0/s1
• InChIKey: FOOVWPMSNVZZHQ-SAHZPKOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7S,9S,13R)-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 butanoate
• IUPAC Traditional name: (6R,7S,9S,13R)-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 butanoate

Database IDs

• PubChem SID: 164245813
• PubChem CID: 16397386

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8060484
• LogD (pH = 7.4): 5.80605
• Log P: 5.80605
• Molar Refractivity: 149.8921 cm^3
• Polarizability: 59.557697 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds