(2S,3S,4S,5R,6S,8R,12R,13R,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl acetate

• ChemBase ID: 206609
• Molecular Formular: C27H41NO8
• Molecular Mass: 507.61634
• Monoisotopic Mass: 507.28321728
• SMILES: [C@]123[C@@]4([C@@H]5[C@](C67[C@H]1N(C[C@@]([C@H]6[C@@H]2OC(=O)C)(CC[C@@H]7OC)C)CC)(C[C@@H]([C@H]5OC)[C@H](C4)OC)O)OCO3
• Canonical SMILES: CO[C@H]1C[C@@]23OCO[C@@]43[C@@H](OC(=O)C)[C@H]3C5([C@@]6(C[C@H]1[C@H]([C@H]26)OC)O)[C@H]4N(CC)C[C@]3(C)CC[C@@H]5OC
• InChI: InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19?,20?,21+,22-,23+,24+,25-,26?,27+/m1/s1
• InChIKey: DTTPWCNKTMQMTE-SHTLJIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6S,8R,12R,13R,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1^2,^5.0^1,^1^3.0^3,^8.0^8,^1^2.0^1^6,^2^0]docosan-21-yl acetate
• IUPAC Traditional name: (2S,3S,4S,5R,6S,8R,12R,13R,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1^2,^5.0^1,^1^3.0^3,^8.0^8,^1^2.0^1^6,^2^0]docosan-21-yl acetate

Database IDs

• PubChem SID: 164262519
• PubChem CID: 44891354

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.9943749
• Log P: -0.029631667
• Molar Refractivity: 126.4508 cm^3
• Polarizability: 51.833733 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 13.8412285
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -3.3772123

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds