[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate

C57H68ClN7O21S — CID 162496007

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate
SMILESCOc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(OS(=O)(=O)Oc3cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc3O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3cccc(C)c43)cc2cc1OCCN(C)C
InChIInChI=1S/C57H68ClN7O21S/c1-32-10-9-11-40-45(28-43-51(50(32)40)39(29-58)30-65(43)56(71)42-24-38-26-47(78-19-16-64(6)7)46(74-8)27-41(38)62-42)85-87(72,73)86-48-25-37(55(70)60-14-17-75-20-22-77-23-21-76-18-15-61-63-59)12-13-44(48)83-57-54(82-36(5)69)53(81-35(4)68)52(80-34(3)67)49(84-57)31-79-33(2)66/h9-13,24-28,39,49,52-54,57,62H,14-23,29-31H2,1-8H3,(H,60,70)/t39-,49-,52+,53+,54-,57-/m1/s1
InChIKeyLVYQMUQGBXOTFX-BCBWTJAMSA-N
MW1254.72 g/mol
LogP5.82
Rot. Bonds31

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 162496007) has the molecular formula C57H68ClN7O21S and a molecular weight of 1254.72 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate
PubChem CID162496007
Molecular FormulaC57H68ClN7O21S
Molecular Weight1254.72 g/mol
Exact Mass1253.39
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate
SMILESCOc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(OS(=O)(=O)Oc3cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc3O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3cccc(C)c43)cc2cc1OCCN(C)C
InChIInChI=1S/C57H68ClN7O21S/c1-32-10-9-11-40-45(28-43-51(50(32)40)39(29-58)30-65(43)56(71)42-24-38-26-47(78-19-16-64(6)7)46(74-8)27-41(38)62-42)85-87(72,73)86-48-25-37(55(70)60-14-17-75-20-22-77-23-21-76-18-15-61-63-59)12-13-44(48)83-57-54(82-36(5)69)53(81-35(4)68)52(80-34(3)67)49(84-57)31-79-33(2)66/h9-13,24-28,39,49,52-54,57,62H,14-23,29-31H2,1-8H3,(H,60,70)/t39-,49-,52+,53+,54-,57-/m1/s1
InChIKeyLVYQMUQGBXOTFX-BCBWTJAMSA-N
XLogP5.82
TPSA339.61 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.72
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

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'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate (CID 162496007) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate is COc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(OS(=O)(=O)Oc3cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc3O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3cccc(C)c43)cc2cc1OCCN(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is LVYQMUQGBXOTFX-BCBWTJAMSA-N. The full InChI is InChI=1S/C57H68ClN7O21S/c1-32-10-9-11-40-45(28-43-51(50(32)40)39(29-58)30-65(43)56(71)42-24-38-26-47(78-19-16-64(6)7)46(74-8)27-41(38)62-42)85-87(72,73)86-48-25-37(55(70)60-14-17-75-20-22-77-23-21-76-18-15-61-63-59)12-13-44(48)83-57-54(82-36(5)69)53(81-35(4)68)52(80-34(3)67)49(84-57)31-79-33(2)66/h9-13,24-28,39,49,52-54,57,62H,14-23,29-31H2,1-8H3,(H,60,70)/t39-,49-,52+,53+,54-,57-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 1254.72 g/mol, XLogP of 5.82, 31 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162496007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).