(1R,2R,4S,5R,7R,9R,13R,16S,17R)-16-(benzoyloxy)-11-ethyl-4-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl benzoate

• ChemBase ID: 205448
• Molecular Formular: C36H41NO5
• Molecular Mass: 567.71444
• Monoisotopic Mass: 567.29847342
• SMILES: [C@]123C4[C@H](C56[C@H]1C[C@@H]([C@H](C(=C)[C@H]5OC(=O)c1ccccc1)C6)O)C[C@@H]2[C@](CN4CC)(CC[C@@H]3OC(=O)c1ccccc1)C
• Canonical SMILES: CCN1C[C@]2(C)CC[C@@H]([C@@]34C1[C@@H](C[C@H]23)C12[C@H]4C[C@@H]([C@@H](C1)C(=C)[C@H]2OC(=O)c1ccccc1)O)OC(=O)c1ccccc1
• InChI: InChI=1S/C36H41NO5/c1-4-37-20-34(3)16-15-29(41-32(39)22-11-7-5-8-12-22)36-27(34)17-25(30(36)37)35-19-24(26(38)18-28(35)36)21(2)31(35)42-33(40)23-13-9-6-10-14-23/h5-14,24-31,38H,2,4,15-20H2,1,3H3/t24-,25+,26+,27?,28-,29+,30?,31-,34+,35?,36-/m1/s1
• InChIKey: GULXPKQSOFISAH-NUWYUUTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5R,7R,9R,13R,16S,17R)-16-(benzoyloxy)-11-ethyl-4-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^5,^8.0^1,^1^0.0^2,^8.0^1^3,^1^7]nonadecan-7-yl benzoate
• IUPAC Traditional name: (1R,2R,4S,5R,7R,9R,13R,16S,17R)-16-(benzoyloxy)-11-ethyl-4-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.1^5,^8.0^1,^1^0.0^2,^8.0^1^3,^1^7]nonadecan-7-yl benzoate

Database IDs

• PubChem SID: 164261358
• PubChem CID: 71753185

CALCULATED PROPERTIES

• Acid pKa: 14.87074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0381622
• LogD (pH = 7.4): 2.6606843
• Log P: 5.521486
• Molar Refractivity: 159.3326 cm^3
• Polarizability: 63.127117 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds