(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one; oxalic acid

• ChemBase ID: 202415
• Molecular Formular: C30H40N2O7
• Molecular Mass: 540.6478
• Monoisotopic Mass: 540.28355163
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(CC3)C/C=C/c3ccccc3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@@]23[C@H](C1CN1CCN(CC1)C/C=C/c1ccccc1)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C28H38N2O3.C2H2O4/c1-20-10-11-24-22(25(31)32-28(24)23(20)12-13-27(2)26(28)33-27)19-30-17-15-29(16-18-30)14-6-9-21-7-4-3-5-8-21;3-1(4)2(5)6/h3-9,20,22-24,26H,10-19H2,1-2H3;(H,3,4)(H,5,6)/b9-6+;/t20-,22?,23+,24+,26-,27-,28-;/m1./s1
• InChIKey: GXJZMYRCYJBCPN-LTDGTBTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one; oxalic acid
• IUPAC Traditional name: (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one; oxalic acid

Database IDs

• PubChem SID: 164258325
• PubChem CID: 52993916

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5138334
• LogD (pH = 7.4): 3.278293
• Log P: 4.315341
• Molar Refractivity: 130.4109 cm^3
• Polarizability: 51.547707 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Rare Derivatives of Natural Compounds