(4R,8R,10R,14S)-5-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 212340
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCc1c[nH]c3c1cccc3)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C25H32N2O3/c1-15-6-5-10-24(2)12-20-21(22-25(15,24)30-22)18(23(28)29-20)14-26-11-9-16-13-27-19-8-4-3-7-17(16)19/h3-4,7-8,13,15,18,20-22,26-27H,5-6,9-12,14H2,1-2H3/t15-,18?,20+,21+,22?,24+,25?/m0/s1
• InChIKey: COACIYPSALVTGG-XWPKLMFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8R,10R,14S)-5-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (4R,8R,10R,14S)-5-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164268250
• PubChem CID: 16404403

CALCULATED PROPERTIES

• Acid pKa: 17.167683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5604279
• LogD (pH = 7.4): 1.4050117
• Log P: 3.7678008
• Molar Refractivity: 114.4811 cm^3
• Polarizability: 46.8347 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds