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

• ChemBase ID: 188437
• Molecular Formular: C25H35NO5
• Molecular Mass: 429.5491
• Monoisotopic Mass: 429.25152323
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNCC2C(=O)O[C@H]3[C@@H]2[C@@H]2O[C@@]42[C@](C3)(C)CCC[C@@H]4C)ccc1OC
• InChI: InChI=1S/C25H35NO5/c1-15-6-5-10-24(2)13-20-21(22-25(15,24)31-22)17(23(27)30-20)14-26-11-9-16-7-8-18(28-3)19(12-16)29-4/h7-8,12,15,17,20-22,26H,5-6,9-11,13-14H2,1-4H3/t15-,17?,20+,21+,22-,24+,25-/m0/s1
• InChIKey: UJHAAYVZZJWJTB-SXTZONQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-5-({[2-(3,4-dimethoxyphenyl)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: 164244347
• PubChem CID: 16397089

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16415209
• LogD (pH = 7.4): 1.1586982
• Log P: 3.3536963
• Molar Refractivity: 116.321 cm^3
• Polarizability: 46.670265 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds