N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 91858305) has the molecular formula C46H80N2O34 and a molecular weight of 1205.13 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name	N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID	91858305
Molecular Formula	C46H80N2O34
Molecular Weight	1205.13 g/mol
Exact Mass	1204.46
IUPAC Name	N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES	CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)NC(C)=O)[C@H](O)CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChI	InChI=1S/C46H80N2O34/c1-11-22(56)28(62)32(66)42(73-11)71-9-16(55)38(37(15(5-49)47-13(3)53)79-44-34(68)29(63)23(57)12(2)74-44)80-41-21(48-14(4)54)27(61)39(19(8-52)77-41)81-46-36(70)40(82-45-35(69)31(65)25(59)18(7-51)76-45)26(60)20(78-46)10-72-43-33(67)30(64)24(58)17(6-50)75-43/h11-12,15-46,49-52,55-70H,5-10H2,1-4H3,(H,47,53)(H,48,54)/t11-,12-,15-,16+,17+,18+,19+,20+,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-/m0/s1
InChIKey	IIFSIJSGXNEBFM-MEVRQGJYSA-N
XLogP	-14.30
TPSA	573.56 Å²
H-Bond Donors	22
H-Bond Acceptors	34
Rotatable Bonds	23
Heavy Atoms	82
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.13
LogP ≤ 5	-14.30
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	34

Analyze N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 91858305) is N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)NC(C)=O)[C@H](O)CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is IIFSIJSGXNEBFM-MEVRQGJYSA-N. The full InChI is InChI=1S/C46H80N2O34/c1-11-22(56)28(62)32(66)42(73-11)71-9-16(55)38(37(15(5-49)47-13(3)53)79-44-34(68)29(63)23(57)12(2)74-44)80-41-21(48-14(4)54)27(61)39(19(8-52)77-41)81-46-36(70)40(82-45-35(69)31(65)25(59)18(7-51)76-45)26(60)20(78-46)10-72-43-33(67)30(64)24(58)17(6-50)75-43/h11-12,15-46,49-52,55-70H,5-10H2,1-4H3,(H,47,53)(H,48,54)/t11-,12-,15-,16+,17+,18+,19+,20+,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-/m0/s1.

What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1,4-bis[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 91858305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).