N-[(1S)-1-[(1S,3R,6S,8R,11S,12S,15S,16R)-6-(dimethylamino)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-15-yl]ethyl]acetamide

• ChemBase ID: 304464
• Molecular Formular: C28H46N2O
• Molecular Mass: 426.67764
• Monoisotopic Mass: 426.3610141
• SMILES: C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](C=C2)[C@]2([C@](CC1)([C@H](CC2)[C@@H](NC(=O)C)C)C)C)C3)(C)C)N(C)C
• Canonical SMILES: CC(=O)N[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2C=C[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)N(C)C)C)C
• InChI: InChI=1S/C28H46N2O/c1-18(29-19(2)31)20-11-13-26(6)22-10-9-21-24(3,4)23(30(7)8)12-14-27(21)17-28(22,27)16-15-25(20,26)5/h9-10,18,20-23H,11-17H2,1-8H3,(H,29,31)/t18-,20+,21-,22-,23-,25+,26-,27+,28-/m0/s1
• InChIKey: ZIOKSILAUNMUGQ-DMEQQSNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-[(1S,3R,6S,8R,11S,12S,15S,16R)-6-(dimethylamino)-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadec-9-en-15-yl]ethyl]acetamide
• IUPAC Traditional name: N-[(1S)-1-[(1S,3R,6S,8R,11S,12S,15S,16R)-6-(dimethylamino)-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadec-9-en-15-yl]ethyl]acetamide
• Synonyms: Buxbodine D

Database IDs

• CAS Number: 390362-53-5

CALCULATED PROPERTIES

• Acid pKa: 15.893232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79120266
• LogD (pH = 7.4): 1.4401817
• Log P: 4.2730002
• Molar Refractivity: 129.2962 cm^3
• Polarizability: 51.176147 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder