(1S,3R,7R,9R,13R)-9,13-dimethyl-4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one

• ChemBase ID: 205729
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: [C@@]123O[C@@]1(CCC[C@@]2(C[C@@H]1[C@@H](C(C(=O)O1)CN1CCN(c2ncccc2)CC1)C3)C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccn1)C[C@@]13[C@](C2)(C)CCC[C@]3(O1)C
• InChI: InChI=1S/C24H33N3O3/c1-22-7-5-8-23(2)24(22,30-23)14-17-18(21(28)29-19(17)15-22)16-26-10-12-27(13-11-26)20-6-3-4-9-25-20/h3-4,6,9,17-19H,5,7-8,10-16H2,1-2H3/t17-,18?,19-,22-,23-,24+/m1/s1
• InChIKey: OYYYZYOJEOADLX-PDPHTBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,7R,9R,13R)-9,13-dimethyl-4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-6,14-dioxatetracyclo[7.5.0.0^1,^1^3.0^3,^7]tetradecan-5-one
• IUPAC Traditional name: (1S,3R,7R,9R,13R)-9,13-dimethyl-4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-6,14-dioxatetracyclo[7.5.0.0^1,^1^3.0^3,^7]tetradecan-5-one

Database IDs

• PubChem SID: 164261639
• PubChem CID: 16401435

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5594264
• LogD (pH = 7.4): 2.468545
• Log P: 3.0280244
• Molar Refractivity: 114.2923 cm^3
• Polarizability: 44.904236 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds