(4R)-1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentan-1-one hydrochloride

• ChemBase ID: 224667
• Molecular Formular: C36H55ClN2O5
• Molecular Mass: 631.2853
• Monoisotopic Mass: 630.37995055
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1)C)C.Cl
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C)C)O)C.Cl
• InChI: InChI=1S/C36H54N2O5.ClH/c1-23(4-9-33(41)38-16-14-37(15-17-38)21-24-5-8-31-32(18-24)43-22-42-31)27-6-7-28-34-29(11-13-36(27,28)3)35(2)12-10-26(39)19-25(35)20-30(34)40;/h5,8,18,23,25-30,34,39-40H,4,6-7,9-17,19-22H2,1-3H3;1H/t23-,25+,26-,27-,28+,29+,30+,34+,35+,36-;/m1./s1
• InChIKey: DTWOLXARWPSDRA-ZWPJPFPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentan-1-one hydrochloride
• IUPAC Traditional name: (4R)-1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentan-1-one hydrochloride

Database IDs

• PubChem SID: 164280577
• PubChem CID: 52994347

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7040906
• LogD (pH = 7.4): 4.5169125
• Log P: 4.548541
• Molar Refractivity: 167.319 cm^3
• Polarizability: 66.52556 Å^3
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds