2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide

2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide (PubChem CID 167626349) has the molecular formula C69H118N6O48 and a molecular weight of 1799.70 g/mol. Its IUPAC name is 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide.

Molecular Properties

Compound Name	2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
PubChem CID	167626349
Molecular Formula	C69H118N6O48
Molecular Weight	1799.70 g/mol
Exact Mass	1798.70
IUPAC Name	2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
SMILES	CC(=O)NC1C(OC2C(OCC3OC(OC4C(CO)OC(O)C(C)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(C)=O)C3O)OC(CO)C(O)C2O)OC(CO)C(OC2OC(COC3(C(=O)NCCOCCOCCN=[N+]=[N-])CC(O)C(C)C([C@H](O)[C@H](O)CO)O3)C(O)C(O)C2O)C1O
InChI	InChI=1S/C69H118N6O48/c1-21-25(85)11-69(123-53(21)38(88)26(86)12-76,68(104)71-5-7-105-9-10-106-8-6-72-75-70)108-20-34-42(92)47(97)51(101)64(116-34)119-56-32(18-82)113-61(35(44(56)94)73-23(3)83)121-58-48(98)40(90)28(14-78)111-66(58)107-19-33-43(93)57(52(102)65(115-33)117-54-30(16-80)109-60(103)22(2)37(54)87)120-67-59(49(99)41(91)29(15-79)112-67)122-62-36(74-24(4)84)45(95)55(31(17-81)114-62)118-63-50(100)46(96)39(89)27(13-77)110-63/h21-22,25-67,76-82,85-103H,5-20H2,1-4H3,(H,71,104)(H,73,83)(H,74,84)/t21?,22?,25?,26-,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38-,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?/m1/s1
InChIKey	NDSNXZLDHPCYEY-DFTXDLFASA-N
XLogP	-18.21
TPSA	837.41 Å²
H-Bond Donors	29
H-Bond Acceptors	49
Rotatable Bonds	39
Heavy Atoms	123
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.70
LogP ≤ 5	-18.21
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?

The IUPAC name of 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide (CID 167626349) is 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide.

What is the SMILES notation for 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?

The canonical SMILES for 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide is CC(=O)NC1C(OC2C(OCC3OC(OC4C(CO)OC(O)C(C)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4NC(C)=O)C3O)OC(CO)C(O)C2O)OC(CO)C(OC2OC(COC3(C(=O)NCCOCCOCCN=[N+]=[N-])CC(O)C(C)C([C@H](O)[C@H](O)CO)O3)C(O)C(O)C2O)C1O.

What is the InChIKey of 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?

The InChIKey is NDSNXZLDHPCYEY-DFTXDLFASA-N. The full InChI is InChI=1S/C69H118N6O48/c1-21-25(85)11-69(123-53(21)38(88)26(86)12-76,68(104)71-5-7-105-9-10-106-8-6-72-75-70)108-20-34-42(92)47(97)51(101)64(116-34)119-56-32(18-82)113-61(35(44(56)94)73-23(3)83)121-58-48(98)40(90)28(14-78)111-66(58)107-19-33-43(93)57(52(102)65(115-33)117-54-30(16-80)109-60(103)22(2)37(54)87)120-67-59(49(99)41(91)29(15-79)112-67)122-62-36(74-24(4)84)45(95)55(31(17-81)114-62)118-63-50(100)46(96)39(89)27(13-77)110-63/h21-22,25-67,76-82,85-103H,5-20H2,1-4H3,(H,71,104)(H,73,83)(H,74,84)/t21?,22?,25?,26-,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38-,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?/m1/s1.

What are the key properties of 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide?

Where does this data come from?

All data for 2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide is sourced from PubChem (CID 167626349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).