2-hydroxy-1,5-dimethyl-8-{2-[(3S,7R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]ethyl}-6-oxabicyclo[3.2.1]octan-7-one

• ChemBase ID: 305137
• Molecular Formular: C30H47NO3
• Molecular Mass: 469.69908
• Monoisotopic Mass: 469.35559437
• SMILES: C1(CCC2(C3(C1N1CC2CC[C@@]21[C@H]3CCC2)CCC1C2(C(CCC1(C)OC2=O)O)C)C)C(C)C
• Canonical SMILES: CC(C1CCC2(C3(C1N1CC2CC[C@@]21[C@H]3CCC2)CCC1C2(C)CCC(C1(C)C(=O)O2)O)C)C
• InChI: InChI=1S/C30H47NO3/c1-18(2)20-9-13-26(3)19-8-15-29-12-6-7-22(29)30(26,24(20)31(29)17-19)16-10-21-27(4)14-11-23(32)28(21,5)25(33)34-27/h18-24,32H,6-17H2,1-5H3/t19?,20?,21?,22-,23?,24?,26?,27?,28?,29-,30?/m1/s1
• InChIKey: RBVPIMQHYHLJGS-WJAZREAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1,5-dimethyl-8-{2-[(3S,7R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0^2,^1^3.0^3,^7.0^7,^1^2]hexadecan-2-yl]ethyl}-6-oxabicyclo[3.2.1]octan-7-one
• IUPAC Traditional name: 2-hydroxy-8-{2-[(3S,7R)-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0^2,^1^3.0^3,^7.0^7,^1^2]hexadecan-2-yl]ethyl}-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
• Synonyms: Yunnandaphninine G

Database IDs

• CAS Number: 1042143-83-8

CALCULATED PROPERTIES

• Acid pKa: 14.454685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.742712
• LogD (pH = 7.4): 1.7484075
• Log P: 5.0860577
• Molar Refractivity: 133.2438 cm^3
• Polarizability: 53.79168 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0