(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione

• ChemBase ID: 126437
• Molecular Formular: C28H50N2O4
• Molecular Mass: 478.7076
• Monoisotopic Mass: 478.37705809
• SMILES: O=C1O[C@H]2CC[C@H](N[C@H]2C)CCCCCCCC(=O)O[C@@H]2[C@@H](N[C@@H](CC2)CCCCCCC1)C
• Canonical SMILES: O=C1CCCCCCC[C@@H]2CC[C@@H]([C@@H](N2)C)OC(=O)CCCCCCC[C@@H]2CC[C@H](O1)[C@H](C)N2
• InChI: InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1
• InChIKey: AMSCMASJCYVAIF-QCVMBYIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2^1^1,^1^4]triacontane-3,16-dione
• IUPAC Traditional name: carpaine
• Synonyms: (+)-Carpaine; Carpaine

Database IDs

• CAS Number: 3463-92-1
• PubChem SID: 162220771
• PubChem CID: 442630
• Chemspider ID: 390994
• Wikipedia Title: Carpaine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47093576
• LogD (pH = 7.4): 1.5740992
• Log P: 5.8997955
• Molar Refractivity: 134.6754 cm^3
• Polarizability: 54.69465 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 121 °C