(1R,4S,5S,7R,8R,9R,10R,13R,16S,17R)-4,16-bis(benzoyloxy)-11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-7-yl benzoate

• ChemBase ID: 207498
• Molecular Formular: C43H45NO6
• Molecular Mass: 671.8205
• Monoisotopic Mass: 671.32468817
• SMILES: [C@]123[C@@H]4[C@H]([C@@]56C1C[C@@H]([C@@H](C(=C)[C@H]5OC(=O)c1ccccc1)C6)OC(=O)c1ccccc1)C[C@@H]2[C@](CN4CC)(CC[C@@H]3OC(=O)c1ccccc1)C
• Canonical SMILES: CCN1C[C@]2(C)CC[C@@H]([C@@]34[C@@H]1[C@@H](C[C@H]23)[C@]12C4C[C@@H]([C@H](C1)C(=C)[C@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C43H45NO6/c1-4-44-25-41(3)21-20-35(49-39(46)28-16-10-6-11-17-28)43-33(41)22-31(36(43)44)42-24-30(26(2)37(42)50-40(47)29-18-12-7-13-19-29)32(23-34(42)43)48-38(45)27-14-8-5-9-15-27/h5-19,30-37H,2,4,20-25H2,1,3H3/t30-,31-,32-,33?,34?,35-,36+,37+,41-,42-,43+/m0/s1
• InChIKey: HGFMWFUVPKFOMU-XZEISZKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,5S,7R,8R,9R,10R,13R,16S,17R)-4,16-bis(benzoyloxy)-11-ethyl-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,4S,5S,7R,8R,9R,10R,13R,16S,17R)-4,16-bis(benzoyloxy)-11-ethyl-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: 164263408
• PubChem CID: 71753190

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.533462
• LogD (pH = 7.4): 5.1559844
• Log P: 8.016786
• Molar Refractivity: 189.1546 cm^3
• Polarizability: 74.68249 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds