(1R,4S,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl acetate

• ChemBase ID: 207285
• Molecular Formular: C21H31NO9
• Molecular Mass: 441.47214
• Monoisotopic Mass: 441.19988158
• SMILES: [C@@]1(C(=O)O[C@H]2C(=O)C(=CCN(CC2)C)COC(=O)[C@]([C@H](C1)C)(OC(=O)C)C)([C@@H](O)C)O
• Canonical SMILES: CN1CC[C@H]2OC(=O)[C@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@@H](O)C
• InChI: InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16+,20-,21-/m0/s1
• InChIKey: MPJBVZKNLCGQHF-CGQIGLHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl acetate
• IUPAC Traditional name: (1R,4S,6S,7S,11Z)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl acetate

Database IDs

• PubChem SID: 164263195
• PubChem CID: 16401809

CALCULATED PROPERTIES

• Acid pKa: 11.467769
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.248686
• LogD (pH = 7.4): 0.06704489
• Log P: 0.19386539
• Molar Refractivity: 108.2444 cm^3
• Polarizability: 43.021103 Å^3
• Polar Surface Area: 139.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds