(1R,3S,4R,8R,10R,14S)-5-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 203386
• Molecular Formular: C32H39ClN2O3
• Molecular Mass: 535.11666
• Monoisotopic Mass: 534.2649208
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(C(c2ccc(cc2)Cl)c2ccccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C32H39ClN2O3/c1-21-7-6-14-31(2)19-26-27(29-32(21,31)38-29)25(30(36)37-26)20-34-15-17-35(18-16-34)28(22-8-4-3-5-9-22)23-10-12-24(33)13-11-23/h3-5,8-13,21,25-29H,6-7,14-20H2,1-2H3/t21-,25?,26+,27+,28?,29-,31+,32-/m0/s1
• InChIKey: HRHAUIBJENZANL-XFDKNOSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}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-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164259296
• PubChem CID: 16400712

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2468514
• LogD (pH = 7.4): 5.016354
• Log P: 5.99883
• Molar Refractivity: 149.072 cm^3
• Polarizability: 59.47492 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds