dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate

C172H208Cl4N22O49Zn2+4 — CID 162293760

About dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate

dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate (PubChem CID 162293760) has the molecular formula C172H208Cl4N22O49Zn2+4 and a molecular weight of 3640.25 g/mol. Its IUPAC name is dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate.

Molecular Properties

• Compound Name: dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate
• PubChem CID: 162293760
• Molecular Formula: C172H208Cl4N22O49Zn2+4
• Molecular Weight: 3640.25 g/mol
• Exact Mass: 3633.18
• IUPAC Name: dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCCN(Cc4ccccn4)Cc4ccccn4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2OC(CO)[C@H](O)C(O)C2O[C@H]2C[C@@](C)(N)[C@H](O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCCN(Cc4ccccn4)Cc4ccccn4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2OC(CO)[C@H](O)C(O)C2O[C@H]2C[C@@](C)(N)[C@H](O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.O.O.O.[Zn+2].[Zn+2]
• InChI: InChI=1S/2C86H101Cl2N11O23.3H2O.2Zn/c2*1-41(2)26-56(91-5)82(114)97-71-59(104)30-47(33-66(89)106)80(112)95-69-46-31-63(118-61-20-17-44(73(71)107)28-54(61)87)77(122-85-78(76(110)75(109)65(40-100)120-85)121-67-37-86(4,90)79(111)42(3)117-67)64(32-46)119-62-21-18-45(29-55(62)88)74(108)72-84(116)96-70(53-34-50(101)35-58(103)68(53)52-27-43(16-19-57(52)102)51(36-60(69)105)81(113)98-72)83(115)94-24-10-6-7-13-25-99(38-48-14-8-11-22-92-48)39-49-15-9-12-23-93-49;;;;;/h2*8-9,11-12,14-23,27-29,31-32,34-35,41-42,47,51,56,65,67,69-76,78-79,85,91,100-103,107-111H,6-7,10,13,24-26,30,33,36-40,90H2,1-5H3,(H2,89,106)(H,94,115)(H,95,112)(H,96,116)(H,97,114)(H,98,113);3*1H2;;/q;;;;;2*+2/t2*42?,47-,51+,56+,65?,67-,69+,70-,71-,72-,73+,74+,75-,76?,78?,79+,85+,86+;;;;;/m00...../s1
• InChIKey: ZWOOTQVZIZEETC-IVLZYMJDSA-N
• XLogP: 7.85
• TPSA: 1149.00 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 56
• Rotatable Bonds: 48
• Heavy Atoms: 249
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3640.25
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

What is the IUPAC name of dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate?

The IUPAC name of dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate (CID 162293760) is dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate.

What is the SMILES notation for dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate?

The canonical SMILES for dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCCN(Cc4ccccn4)Cc4ccccn4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2OC(CO)[C@H](O)C(O)C2O[C@H]2C[C@@](C)(N)[C@H](O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCCN(Cc4ccccn4)Cc4ccccn4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2OC(CO)[C@H](O)C(O)C2O[C@H]2C[C@@](C)(N)[C@H](O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.O.O.O.[Zn+2].[Zn+2].

What is the InChIKey of dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate?

The InChIKey is ZWOOTQVZIZEETC-IVLZYMJDSA-N. The full InChI is InChI=1S/2C86H101Cl2N11O23.3H2O.2Zn/c2*1-41(2)26-56(91-5)82(114)97-71-59(104)30-47(33-66(89)106)80(112)95-69-46-31-63(118-61-20-17-44(73(71)107)28-54(61)87)77(122-85-78(76(110)75(109)65(40-100)120-85)121-67-37-86(4,90)79(111)42(3)117-67)64(32-46)119-62-21-18-45(29-55(62)88)74(108)72-84(116)96-70(53-34-50(101)35-58(103)68(53)52-27-43(16-19-57(52)102)51(36-60(69)105)81(113)98-72)83(115)94-24-10-6-7-13-25-99(38-48-14-8-11-22-92-48)39-49-15-9-12-23-93-49;;;;;/h2*8-9,11-12,14-23,27-29,31-32,34-35,41-42,47,51,56,65,67,69-76,78-79,85,91,100-103,107-111H,6-7,10,13,24-26,30,33,36-40,90H2,1-5H3,(H2,89,106)(H,94,115)(H,95,112)(H,96,116)(H,97,114)(H,98,113);3*1H2;;/q;;;;;2*+2/t2*42?,47-,51+,56+,65?,67-,69+,70-,71-,72-,73+,74+,75-,76?,78?,79+,85+,86+;;;;;/m00...../s1.

What are the key properties of dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate?

dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate has a molecular weight of 3640.25 g/mol, XLogP of 7.85, 48 rotatable bonds, 34 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;bis((1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2R,5R)-3-[(2S,4R,5S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide);trihydrate is sourced from PubChem (CID 162293760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).