pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol)

C277H264Cl5N15O102 — CID 56842115

IUPACpentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol)
SMILESCN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CNC[C@H](O)c1cccc(O)c1.CNC[C@H](O)c1cccc(O)c1.CNC[C@H](O)c1cccc(O)c1.CNC[C@H](O)c1cccc(O)c1.CNC[C@H](O)c1cccc(O)c1.O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/2C76H52O46.5C16H19ClN2.5C9H13NO2/c2*77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;5*1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5*1-10-6-9(12)7-3-2-4-8(11)5-7/h2*1-20,52,63-65,76-101H,21H2;5*3-9,11,15H,10,12H2,1-2H3;5*2-5,9-12H,6H2,1H3/t2*52-,63-,64+,65-,76?;;;;;;5*9-/m11.....00000/s1
InChIKeyKAWNXTJMGZPQTP-PVHVDDSLSA-N
MW5612.43 g/mol
LogP31.99
Rot. Bonds82

About pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol)

pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol) (PubChem CID 56842115) has the molecular formula C277H264Cl5N15O102 and a molecular weight of 5612.43 g/mol. Its IUPAC name is pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol).

Molecular Properties

Compound Namepentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol)
PubChem CID56842115
Molecular FormulaC277H264Cl5N15O102
Molecular Weight5612.43 g/mol
Exact Mass5606.44
IUPAC Namepentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol)
SMILESCN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CNC[C@H](O)c1cccc(O)c1.CNC[C@H](O)c1cccc(O)c1.CNC[C@H](O)c1cccc(O)c1.CNC[C@H](O)c1cccc(O)c1.CNC[C@H](O)c1cccc(O)c1.O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/2C76H52O46.5C16H19ClN2.5C9H13NO2/c2*77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;5*1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5*1-10-6-9(12)7-3-2-4-8(11)5-7/h2*1-20,52,63-65,76-101H,21H2;5*3-9,11,15H,10,12H2,1-2H3;5*2-5,9-12H,6H2,1H3/t2*52-,63-,64+,65-,76?;;;;;;5*9-/m11.....00000/s1
InChIKeyKAWNXTJMGZPQTP-PVHVDDSLSA-N
XLogP31.99
TPSA1899.06 Ų
H-Bond Donors65
H-Bond Acceptors117
Rotatable Bonds82
Heavy Atoms399
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005612.43
LogP ≤ 531.99
H-Bond Donors ≤ 565
H-Bond Acceptors ≤ 10117

Analyze pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol)?
The IUPAC name of pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol) (CID 56842115) is pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol).
What is the SMILES notation for pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol)?
The canonical SMILES for pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol) is CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.CNC[C@H](O)c1cccc(O)c1.CNC[C@H](O)c1cccc(O)c1.CNC[C@H](O)c1cccc(O)c1.CNC[C@H](O)c1cccc(O)c1.CNC[C@H](O)c1cccc(O)c1.O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.
What is the InChIKey of pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol)?
The InChIKey is KAWNXTJMGZPQTP-PVHVDDSLSA-N. The full InChI is InChI=1S/2C76H52O46.5C16H19ClN2.5C9H13NO2/c2*77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;5*1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5*1-10-6-9(12)7-3-2-4-8(11)5-7/h2*1-20,52,63-65,76-101H,21H2;5*3-9,11,15H,10,12H2,1-2H3;5*2-5,9-12H,6H2,1H3/t2*52-,63-,64+,65-,76?;;;;;;5*9-/m11.....00000/s1.
What are the key properties of pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol)?
pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol) has a molecular weight of 5612.43 g/mol, XLogP of 31.99, 82 rotatable bonds, 65 hydrogen bond donors, and 117 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine);bis([2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate);pentakis(3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol) is sourced from PubChem (CID 56842115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).