[5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium

C89H103Cl3N7O22+ — CID 157309601

About [5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium

[5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium (PubChem CID 157309601) has the molecular formula C89H103Cl3N7O22+ and a molecular weight of 1729.19 g/mol. Its IUPAC name is [5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium.

Molecular Properties

• Compound Name: [5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium
• PubChem CID: 157309601
• Molecular Formula: C89H103Cl3N7O22+
• Molecular Weight: 1729.19 g/mol
• Exact Mass: 1726.62
• IUPAC Name: [5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium
• SMILES: [H]/N=C1/CC2C(=O)CC(C(=O)NC(C(=O)CCCC[N+](C)(C)C)c3cc(O)cc(O)c3-c3cc2ccc3O)C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc4ccc(-c5ccc(Cl)cc5)cc4)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H](O)C(NC(=O)C(C)CC(C)C)C(=O)CC(CC(N)=O)C(=O)NC13
• InChI: InChI=1S/C89H102Cl3N7O22/c1-42(2)27-43(3)85(113)98-77-66(106)31-52(34-72(94)107)86(114)96-75-51-32-69(117-67-24-19-49(29-59(67)91)78(108)58-38-64(104)55(37-61(75)93)48-18-23-62(102)56(28-48)74-57(35-54(101)36-65(74)105)76(97-87(58)115)63(103)11-9-10-26-99(6,7)8)82(70(33-51)118-68-25-20-50(79(77)109)30-60(68)92)121-88-83(81(111)80(110)71(41-100)119-88)120-73-39-89(5,84(112)44(4)116-73)95-40-45-12-14-46(15-13-45)47-16-21-53(90)22-17-47/h12-25,28-30,32-33,35-36,42-44,52,55,58,71,73,75-81,83-84,88,93,95,100,108-112H,9-11,26-27,31,34,37-41H2,1-8H3,(H7-,94,96,97,98,101,102,105,107,113,114,115)/p+1/b93-61-/t43?,44?,52?,55?,58?,71?,73?,75?,76?,77?,78?,79-,80?,81?,83?,84?,88?,89?/m0/s1
• InChIKey: MTFBZLRGBAWZQG-QUTOMHKSSA-O
• XLogP: 10.18
• TPSA: 454.93 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1729.19
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium?

The IUPAC name of [5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium (CID 157309601) is [5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium.

What is the SMILES notation for [5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium?

The canonical SMILES for [5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium is [H]/N=C1/CC2C(=O)CC(C(=O)NC(C(=O)CCCC[N+](C)(C)C)c3cc(O)cc(O)c3-c3cc2ccc3O)C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc4ccc(-c5ccc(Cl)cc5)cc4)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H](O)C(NC(=O)C(C)CC(C)C)C(=O)CC(CC(N)=O)C(=O)NC13.

What is the InChIKey of [5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium?

The InChIKey is MTFBZLRGBAWZQG-QUTOMHKSSA-O. The full InChI is InChI=1S/C89H102Cl3N7O22/c1-42(2)27-43(3)85(113)98-77-66(106)31-52(34-72(94)107)86(114)96-75-51-32-69(117-67-24-19-49(29-59(67)91)78(108)58-38-64(104)55(37-61(75)93)48-18-23-62(102)56(28-48)74-57(35-54(101)36-65(74)105)76(97-87(58)115)63(103)11-9-10-26-99(6,7)8)82(70(33-51)118-68-25-20-50(79(77)109)30-60(68)92)121-88-83(81(111)80(110)71(41-100)119-88)120-73-39-89(5,84(112)44(4)116-73)95-40-45-12-14-46(15-13-45)47-16-21-53(90)22-17-47/h12-25,28-30,32-33,35-36,42-44,52,55,58,71,73,75-81,83-84,88,93,95,100,108-112H,9-11,26-27,31,34,37-41H2,1-8H3,(H7-,94,96,97,98,101,102,105,107,113,114,115)/p+1/b93-61-/t43?,44?,52?,55?,58?,71?,73?,75?,76?,77?,78?,79-,80?,81?,83?,84?,88?,89?/m0/s1.

What are the key properties of [5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium?

[5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium has a molecular weight of 1729.19 g/mol, XLogP of 10.18, 21 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(18S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-(2,4-dimethylpentanoylamino)-2,18,32,35,37-pentahydroxy-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-pentadecaen-40-yl]-5-oxopentyl]-trimethylazanium is sourced from PubChem (CID 157309601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).