(1R,2R,4S,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-4,7-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl benzoate

• ChemBase ID: 203362
• Molecular Formular: C29H37NO4
• Molecular Mass: 463.60838
• Monoisotopic Mass: 463.27225867
• SMILES: [C@]123C4[C@H]([C@@]56[C@H]1C[C@@H]([C@H](C(=C)[C@H]5O)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)[C@]12[C@H]4C[C@@H]([C@@H](C1)C(=C)[C@H]2O)O)OC(=O)c1ccccc1
• InChI: InChI=1S/C29H37NO4/c1-4-30-15-27(3)11-10-23(34-26(33)17-8-6-5-7-9-17)29-21(27)12-19(24(29)30)28-14-18(16(2)25(28)32)20(31)13-22(28)29/h5-9,18-25,31-32H,2,4,10-15H2,1,3H3/t18?,19-,20-,21?,22+,23-,24?,25+,27-,28-,29+/m0/s1
• InChIKey: CHQAPVIVKFPRBM-YIGZGLFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-4,7-dihydroxy-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-16-yl benzoate
• IUPAC Traditional name: (1R,2R,4S,5S,7R,8R,9R,13R,16S,17R)-11-ethyl-4,7-dihydroxy-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-16-yl benzoate

Database IDs

• PubChem SID: 164259272
• PubChem CID: 71753178

CALCULATED PROPERTIES

• Acid pKa: 14.055712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44086838
• LogD (pH = 7.4): 0.40114376
• Log P: 3.0261862
• Molar Refractivity: 129.5106 cm^3
• Polarizability: 51.572754 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Genuine Natural Compounds