(1S,6S,7S,10R,15R,18S,19R,22S)-6,18-dimethyl-5-oxa-16-azahexacyclo[14.5.1.01,6.07,15.010,14.019,22]docos-13-en-4-one

• ChemBase ID: 305150
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: [C@@]123[C@H]4N([C@@H]5[C@@H]([C@@]1(OC(=O)CC3)C)CC[C@@H]1C5=CCC1)C[C@H]([C@H]4CC2)C
• Canonical SMILES: O=C1CC[C@@]23[C@](O1)(C)[C@H]1CC[C@@H]4C(=CCC4)[C@@H]1N1[C@H]3[C@H](CC2)[C@@H](C1)C
• InChI: InChI=1S/C22H31NO2/c1-13-12-23-19-16-5-3-4-14(16)6-7-17(19)21(2)22(11-9-18(24)25-21)10-8-15(13)20(22)23/h5,13-15,17,19-20H,3-4,6-12H2,1-2H3/t13-,14-,15-,17+,19+,20+,21+,22+/m1/s1
• InChIKey: NGQSEZXJVMCXSC-BPGMYFSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6S,7S,10R,15R,18S,19R,22S)-6,18-dimethyl-5-oxa-16-azahexacyclo[14.5.1.0^1,^6.0^7,^1^5.0^1^0,^1^4.0^1^9,^2^2]docos-13-en-4-one
• IUPAC Traditional name: (1S,6S,7S,10R,15R,18S,19R,22S)-6,18-dimethyl-5-oxa-16-azahexacyclo[14.5.1.0^1,^6.0^7,^1^5.0^1^0,^1^4.0^1^9,^2^2]docos-13-en-4-one
• Synonyms: Deoxyisocalyciphylline B

Database IDs

• CAS Number: 619326-75-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.07071943
• LogD (pH = 7.4): -0.02823569
• Log P: 3.4301045
• Molar Refractivity: 97.5873 cm^3
• Polarizability: 38.926388 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder