(1S,3S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

• ChemBase ID: 304821
• Molecular Formular: C22H33NO4
• Molecular Mass: 375.50172
• Monoisotopic Mass: 375.24095854
• SMILES: C1CCN2[C@@H]3[C@H](C1)[C@H]([C@@H]1[C@H]([C@@H]3C[C@H]2[C@H]2OC(=O)[C@H](C2)C)[C@@H](C(=O)O1)C)CC
• Canonical SMILES: CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H]([C@H]2[C@@H]1OC(=O)[C@H]2C)C[C@H]3[C@@H]1C[C@@H](C(=O)O1)C
• InChI: InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+/m0/s1
• InChIKey: GYOGHROCTSEKDY-UEIGSNQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.0^4,^1^6.0^1^1,^1^5]hexadecan-13-one
• IUPAC Traditional name: (1S,3S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.0^4,^1^6.0^1^1,^1^5]hexadecan-13-one
• Synonyms: Neotuberostemonine

Database IDs

• CAS Number: 143120-46-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07900462
• LogD (pH = 7.4): -0.02013094
• Log P: 3.4215841
• Molar Refractivity: 100.5007 cm^3
• Polarizability: 40.67347 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 98.0