(1R,3S,4R,8R,10R,14S)-5-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 193184
• Molecular Formular: C22H33NO5
• Molecular Mass: 391.50112
• Monoisotopic Mass: 391.23587316
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC3(CC1)OCCO3)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C22H33NO5/c1-14-4-3-5-20(2)12-16-17(18-22(14,20)28-18)15(19(24)27-16)13-23-8-6-21(7-9-23)25-10-11-26-21/h14-18H,3-13H2,1-2H3/t14-,15?,16+,17+,18-,20+,22-/m0/s1
• InChIKey: NMLZPXZDTHBJLT-DKTPISKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-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-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164249094
• PubChem CID: 16398026

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5061278
• LogD (pH = 7.4): 1.0797466
• Log P: 2.7027428
• Molar Refractivity: 101.2195 cm^3
• Polarizability: 41.281143 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds