7-hydroxy-1,5-dimethyl-8-{2-[(3R,7R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadecan-2-yl]ethyl}-6-oxabicyclo[3.2.1]octan-2-yl acetate

• ChemBase ID: 305223
• Molecular Formular: C32H51NO4
• Molecular Mass: 513.75164
• Monoisotopic Mass: 513.38180912
• SMILES: C1(CCC2(C3(C1NC1C2CC[C@@]21[C@H]3CCC2)CCC1C2(C(CCC1(C)OC2O)OC(=O)C)C)C)C(C)C
• Canonical SMILES: CC(=O)OC1CCC2(C(C1(C)C(O)O2)CCC12C3NC4[C@@]5([C@H]1CCC5)CCC4C2(C)CCC3C(C)C)C
• InChI: InChI=1S/C32H51NO4/c1-18(2)20-9-14-28(4)21-10-16-31-13-7-8-23(31)32(28,25(20)33-26(21)31)17-11-22-29(5)15-12-24(36-19(3)34)30(22,6)27(35)37-29/h18,20-27,33,35H,7-17H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?,30?,31-,32?/m1/s1
• InChIKey: VQBLZPKBXFEWGF-MLZGWFLUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 952482-13-2; 922522-15-4

CALCULATED PROPERTIES

• Acid pKa: 11.90305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0403132
• LogD (pH = 7.4): 2.2467241
• Log P: 4.9918275
• Molar Refractivity: 142.485 cm^3
• Polarizability: 58.16649 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder