methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate

C128H146Cl2N14O49S2 — CID 163598864

About methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate

methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 163598864) has the molecular formula C128H146Cl2N14O49S2 and a molecular weight of 2799.66 g/mol. Its IUPAC name is methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 163598864
• Molecular Formula: C128H146Cl2N14O49S2
• Molecular Weight: 2799.66 g/mol
• Exact Mass: 2796.82
• IUPAC Name: methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate
• SMILES: C.C.COc1ccc2c(OS(=O)(=O)Oc3cc(C(=O)N(C)CCOCCOCCOCCN=[N+]=[N-])ccc3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cn2cc(CC(=O)c3ccc(OC4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)ccc2n1.COc1ccc2c(OS(=O)(=O)Oc3cc(C(=O)N(C)CCOCCOCCOCCN=[N+]=[N-])ccc3OC3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cn2cc(CC(=O)c3ccc(O)cc3)ccc2n1
• InChI: InChI=1S/C66H74ClN7O27S.C60H64ClN7O22S.2CH4/c1-35(76)92-34-54-60(93-36(2)77)61(94-37(3)78)62(95-38(4)79)66(99-54)96-43-11-8-40(9-12-43)49(80)25-39-7-16-55-70-47(32-73(55)30-39)64(85)74-31-42(29-67)56-46-27-44(88-6)13-14-45(46)51(28-48(56)74)100-102(86,87)101-52-26-41(10-15-50(52)97-65-59(83)58(82)57(81)53(33-75)98-65)63(84)72(5)18-20-90-22-24-91-23-21-89-19-17-69-71-68;1-34(69)83-33-52-55(84-35(2)70)56(85-36(3)71)57(86-37(4)72)60(88-52)87-49-15-10-40(58(75)66(5)18-20-81-22-24-82-23-21-80-19-17-63-65-62)26-51(49)90-91(77,78)89-50-28-47-54(45-27-43(79-6)13-14-44(45)50)41(29-61)31-68(47)59(76)46-32-67-30-38(7-16-53(67)64-46)25-48(74)39-8-11-42(73)12-9-39;;/h7-16,26-28,30,32,42,53-54,57-62,65-66,75,81-83H,17-25,29,31,33-34H2,1-6H3;7-16,26-28,30,32,41,52,55-57,60,73H,17-25,29,31,33H2,1-6H3;2*1H4/t42-,53-,54-,57+,58+,59-,60+,61+,62-,65?,66?;41-,52-,55+,56+,57-,60?;;/m11../s1
• InChIKey: GVWLRTYNDDYJCK-OMRWWMLOSA-N
• XLogP: 11.16
• TPSA: 793.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 55
• Rotatable Bonds: 63
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2799.66
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate (CID 163598864) is methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate is C.C.COc1ccc2c(OS(=O)(=O)Oc3cc(C(=O)N(C)CCOCCOCCOCCN=[N+]=[N-])ccc3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cn2cc(CC(=O)c3ccc(OC4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)ccc2n1.COc1ccc2c(OS(=O)(=O)Oc3cc(C(=O)N(C)CCOCCOCCOCCN=[N+]=[N-])ccc3OC3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cn2cc(CC(=O)c3ccc(O)cc3)ccc2n1.

What is the InChIKey of methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is GVWLRTYNDDYJCK-OMRWWMLOSA-N. The full InChI is InChI=1S/C66H74ClN7O27S.C60H64ClN7O22S.2CH4/c1-35(76)92-34-54-60(93-36(2)77)61(94-37(3)78)62(95-38(4)79)66(99-54)96-43-11-8-40(9-12-43)49(80)25-39-7-16-55-70-47(32-73(55)30-39)64(85)74-31-42(29-67)56-46-27-44(88-6)13-14-45(46)51(28-48(56)74)100-102(86,87)101-52-26-41(10-15-50(52)97-65-59(83)58(82)57(81)53(33-75)98-65)63(84)72(5)18-20-90-22-24-91-23-21-89-19-17-69-71-68;1-34(69)83-33-52-55(84-35(2)70)56(85-36(3)71)57(86-37(4)72)60(88-52)87-49-15-10-40(58(75)66(5)18-20-81-22-24-82-23-21-80-19-17-63-65-62)26-51(49)90-91(77,78)89-50-28-47-54(45-27-43(79-6)13-14-44(45)50)41(29-61)31-68(47)59(76)46-32-67-30-38(7-16-53(67)64-46)25-48(74)39-8-11-42(73)12-9-39;;/h7-16,26-28,30,32,42,53-54,57-62,65-66,75,81-83H,17-25,29,31,33-34H2,1-6H3;7-16,26-28,30,32,41,52,55-57,60,73H,17-25,29,31,33H2,1-6H3;2*1H4/t42-,53-,54-,57+,58+,59-,60+,61+,62-,65?,66?;41-,52-,55+,56+,57-,60?;;/m11../s1.

What are the key properties of methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate?

methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 2799.66 g/mol, XLogP of 11.16, 63 rotatable bonds, 5 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163598864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).