N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane

C86H99Cl2N13O26 — CID 159811503

About N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane

N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane (PubChem CID 159811503) has the molecular formula C86H99Cl2N13O26 and a molecular weight of 1801.71 g/mol. Its IUPAC name is N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane.

Molecular Properties

• Compound Name: N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane
• PubChem CID: 159811503
• Molecular Formula: C86H99Cl2N13O26
• Molecular Weight: 1801.71 g/mol
• Exact Mass: 1799.62
• IUPAC Name: N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane
• SMILES: C.CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NNC(=O)C(N)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(NC(=O)c4ccc(C(C)C)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O
• InChI: InChI=1S/C85H95Cl2N13O26.CH4/c1-34(2)22-50(90-7)76(113)97-65-67(106)41-15-20-54(48(86)24-41)122-56-26-43-27-57(71(56)126-84-72(70(109)69(108)58(33-101)124-84)125-60-31-85(6,73(110)36(5)121-60)91-32-37-8-17-44(18-9-37)92-75(112)39-12-10-38(11-13-39)35(3)4)123-55-21-16-42(25-49(55)87)68(107)66-81(118)96-64(82(119)99-100-83(120)74(89)111)47-28-45(102)29-53(104)61(47)46-23-40(14-19-52(46)103)62(78(115)98-66)95-79(116)63(43)94-77(114)51(30-59(88)105)93-80(65)117;/h8-21,23-29,34-36,50-51,58,60,62-70,72-73,84,90-91,101-104,106-110H,22,30-33H2,1-7H3,(H2,88,105)(H2,89,111)(H,92,112)(H,93,117)(H,94,114)(H,95,116)(H,96,118)(H,97,113)(H,98,115)(H,99,119)(H,100,120);1H4
• InChIKey: NLBUTTMIRSCQIA-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 609.59 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.71
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane?

The IUPAC name of N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane (CID 159811503) is N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane.

What is the SMILES notation for N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane?

The canonical SMILES for N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane is C.CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NNC(=O)C(N)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(NC(=O)c4ccc(C(C)C)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.

What is the InChIKey of N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane?

The InChIKey is NLBUTTMIRSCQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H95Cl2N13O26.CH4/c1-34(2)22-50(90-7)76(113)97-65-67(106)41-15-20-54(48(86)24-41)122-56-26-43-27-57(71(56)126-84-72(70(109)69(108)58(33-101)124-84)125-60-31-85(6,73(110)36(5)121-60)91-32-37-8-17-44(18-9-37)92-75(112)39-12-10-38(11-13-39)35(3)4)123-55-21-16-42(25-49(55)87)68(107)66-81(118)96-64(82(119)99-100-83(120)74(89)111)47-28-45(102)29-53(104)61(47)46-23-40(14-19-52(46)103)62(78(115)98-66)95-79(116)63(43)94-77(114)51(30-59(88)105)93-80(65)117;/h8-21,23-29,34-36,50-51,58,60,62-70,72-73,84,90-91,101-104,106-110H,22,30-33H2,1-7H3,(H2,88,105)(H2,89,111)(H,92,112)(H,93,117)(H,94,114)(H,95,116)(H,96,118)(H,97,113)(H,98,115)(H,99,119)(H,100,120);1H4.

What are the key properties of N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane?

N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane has a molecular weight of 1801.71 g/mol, XLogP of 2.50, 19 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[6-[2-[[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-40-[(oxamoylamino)carbamoyl]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]-4-propan-2-ylbenzamide;methane is sourced from PubChem (CID 159811503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).