[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate — IUPAC name, SMILES, InChIKey & properties

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

About [(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate

[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate (PubChem CID 58567128) has the molecular formula C59H99N3O42 and a molecular weight of 1522.42 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate.

Molecular Properties

Compound Name	[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate
PubChem CID	58567128
Molecular Formula	C59H99N3O42
Molecular Weight	1522.42 g/mol
Exact Mass	1521.57
IUPAC Name	[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate
SMILES	CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO[C@]3(OC=O)C[C@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)C2O)[C@@H](CO)O[C@@H]1OC1[C@H](OCC2O[C@@H](O[C@H]3C(CO)O[C@@H](O[C@H]4C(CO)O[C@@H](C)C(NC(C)=O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H](O[C@@H]3OC(CO)[C@H](O)C(O)C3O)[C@H]2O)OC(CO)[C@H](O)[C@@H]1O
InChI	InChI=1S/C59H99N3O42/c1-16-21(73)6-59(91-15-69,104-47(16)33(75)22(74)7-63)90-14-29-36(78)42(84)45(87)56(98-29)100-49-26(11-67)96-54(32(40(49)82)62-20(5)72)103-52-43(85)35(77)24(9-65)94-58(52)89-13-28-37(79)51(102-55-44(86)41(83)34(76)23(8-64)93-55)46(88)57(97-28)101-50-27(12-68)95-53(31(39(50)81)61-19(4)71)99-48-25(10-66)92-17(2)30(38(48)80)60-18(3)70/h15-17,21-58,63-68,73-88H,6-14H2,1-5H3,(H,60,70)(H,61,71)(H,62,72)/t16-,17+,21+,22-,23?,24?,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+/m1/s1
InChIKey	JUJPISHKBSMNBE-GZQZWAHESA-N
XLogP	-16.42
TPSA	697.11 Å²
H-Bond Donors	25
H-Bond Acceptors	42
Rotatable Bonds	29
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.42
LogP ≤ 5	-16.42
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?

The IUPAC name of [(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate (CID 58567128) is [(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate.

What is the SMILES notation for [(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?

The canonical SMILES for [(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate is CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO[C@]3(OC=O)C[C@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)C2O)[C@@H](CO)O[C@@H]1OC1[C@H](OCC2O[C@@H](O[C@H]3C(CO)O[C@@H](O[C@H]4C(CO)O[C@@H](C)C(NC(C)=O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H](O[C@@H]3OC(CO)[C@H](O)C(O)C3O)[C@H]2O)OC(CO)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?

The InChIKey is JUJPISHKBSMNBE-GZQZWAHESA-N. The full InChI is InChI=1S/C59H99N3O42/c1-16-21(73)6-59(91-15-69,104-47(16)33(75)22(74)7-63)90-14-29-36(78)42(84)45(87)56(98-29)100-49-26(11-67)96-54(32(40(49)82)62-20(5)72)103-52-43(85)35(77)24(9-65)94-58(52)89-13-28-37(79)51(102-55-44(86)41(83)34(76)23(8-64)93-55)46(88)57(97-28)101-50-27(12-68)95-53(31(39(50)81)61-19(4)71)99-48-25(10-66)92-17(2)30(38(48)80)60-18(3)70/h15-17,21-58,63-68,73-88H,6-14H2,1-5H3,(H,60,70)(H,61,71)(H,62,72)/t16-,17+,21+,22-,23?,24?,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+/m1/s1.

What are the key properties of [(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?

Where does this data come from?

All data for [(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(2R,3S,6R)-5-acetamido-6-[(2R,4S,5R)-2-[[(3S,4S,6S)-6-[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate is sourced from PubChem (CID 58567128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).