(1S,3S,5R,6S,7R,10S,11R,12R,16S)-11-ethyl-7-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-9,17-dioxa-2-azapentacyclo[10.5.0.01,5.02,16.06,10]heptadecan-8-one

• ChemBase ID: 304855
• Molecular Formular: C22H31NO5
• Molecular Mass: 389.48524
• Monoisotopic Mass: 389.2202231
• SMILES: C1C[C@H]2N3[C@@]4([C@H](C1)[C@H]([C@H]1[C@@H]([C@H]4C[C@H]3[C@H]3OC(=O)[C@H](C3)C)[C@H](C(=O)O1)C)CC)O2
• Canonical SMILES: CC[C@H]1[C@@H]2OC(=O)[C@@H]([C@@H]2[C@@H]2[C@]34[C@@H]1CCC[C@H](O3)N4[C@@H](C2)[C@@H]1C[C@@H](C(=O)O1)C)C
• InChI: InChI=1S/C22H31NO5/c1-4-12-13-6-5-7-17-23-15(16-8-10(2)20(24)26-16)9-14(22(13,23)28-17)18-11(3)21(25)27-19(12)18/h10-19H,4-9H2,1-3H3/t10-,11+,12+,13+,14+,15-,16-,17-,18+,19-,22-/m0/s1
• InChIKey: RRHMLMRBONYJOT-SVRYCYPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,5R,6S,7R,10S,11R,12R,16S)-11-ethyl-7-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-9,17-dioxa-2-azapentacyclo[10.5.0.0^1,^5.0^2,^1^6.0^6,^1^0]heptadecan-8-one
• IUPAC Traditional name: (1S,3S,5R,6S,7R,10S,11R,12R,16S)-11-ethyl-7-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-9,17-dioxa-2-azapentacyclo[10.5.0.0^1,^5.0^2,^1^6.0^6,^1^0]heptadecan-8-one
• Synonyms: Sessilifoline A

Database IDs

• CAS Number: 929637-35-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5704052
• LogD (pH = 7.4): 3.5719569
• Log P: 3.5719767
• Molar Refractivity: 99.7086 cm^3
• Polarizability: 40.66832 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder