ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate

C69H123N3O39 — CID 160717684

IUPACethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
SMILESCCOC(=O)C1OC(OC(C)C)[C@@H](O)[C@@H](O)[C@@H]1OCCOC1OC(C(=O)NC)[C@@H](OC(C)C)[C@H](O)[C@@H]1O.CCOC(=O)C1O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]1OCCO[C@@H]1OC(C(=O)NC)[C@@H](OC(C)C)[C@H](O)[C@@H]1O.CCOC(=O)C1O[C@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]1OCCO[C@H]1OC(C(=O)NC)[C@@H](OC(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/3C23H41NO13/c3*1-7-31-21(30)19-16(12(25)15(28)23(37-19)35-11(4)5)32-8-9-33-22-14(27)13(26)17(34-10(2)3)18(36-22)20(29)24-6/h3*10-19,22-23,25-28H,7-9H2,1-6H3,(H,24,29)/t12-,13-,14+,15+,16+,17+,18?,19?,22?,23?;12-,13-,14+,15+,16+,17+,18?,19?,22+,23+;12-,13-,14+,15+,16+,17+,18?,19?,22-,23-/m111/s1
InChIKeyRSRPJLKVUDGNOB-WIECPMSNSA-N
MW1618.72 g/mol
LogP-6.57
Rot. Bonds36

About ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate

ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate (PubChem CID 160717684) has the molecular formula C69H123N3O39 and a molecular weight of 1618.72 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
PubChem CID160717684
Molecular FormulaC69H123N3O39
Molecular Weight1618.72 g/mol
Exact Mass1617.77
IUPAC Nameethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
SMILESCCOC(=O)C1OC(OC(C)C)[C@@H](O)[C@@H](O)[C@@H]1OCCOC1OC(C(=O)NC)[C@@H](OC(C)C)[C@H](O)[C@@H]1O.CCOC(=O)C1O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]1OCCO[C@@H]1OC(C(=O)NC)[C@@H](OC(C)C)[C@H](O)[C@@H]1O.CCOC(=O)C1O[C@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]1OCCO[C@H]1OC(C(=O)NC)[C@@H](OC(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/3C23H41NO13/c3*1-7-31-21(30)19-16(12(25)15(28)23(37-19)35-11(4)5)32-8-9-33-22-14(27)13(26)17(34-10(2)3)18(36-22)20(29)24-6/h3*10-19,22-23,25-28H,7-9H2,1-6H3,(H,24,29)/t12-,13-,14+,15+,16+,17+,18?,19?,22?,23?;12-,13-,14+,15+,16+,17+,18?,19?,22+,23+;12-,13-,14+,15+,16+,17+,18?,19?,22-,23-/m111/s1
InChIKeyRSRPJLKVUDGNOB-WIECPMSNSA-N
XLogP-6.57
TPSA575.10 Ų
H-Bond Donors15
H-Bond Acceptors39
Rotatable Bonds36
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001618.72
LogP ≤ 5-6.57
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
The IUPAC name of ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate (CID 160717684) is ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
The canonical SMILES for ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate is CCOC(=O)C1OC(OC(C)C)[C@@H](O)[C@@H](O)[C@@H]1OCCOC1OC(C(=O)NC)[C@@H](OC(C)C)[C@H](O)[C@@H]1O.CCOC(=O)C1O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]1OCCO[C@@H]1OC(C(=O)NC)[C@@H](OC(C)C)[C@H](O)[C@@H]1O.CCOC(=O)C1O[C@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]1OCCO[C@H]1OC(C(=O)NC)[C@@H](OC(C)C)[C@H](O)[C@@H]1O.
What is the InChIKey of ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
The InChIKey is RSRPJLKVUDGNOB-WIECPMSNSA-N. The full InChI is InChI=1S/3C23H41NO13/c3*1-7-31-21(30)19-16(12(25)15(28)23(37-19)35-11(4)5)32-8-9-33-22-14(27)13(26)17(34-10(2)3)18(36-22)20(29)24-6/h3*10-19,22-23,25-28H,7-9H2,1-6H3,(H,24,29)/t12-,13-,14+,15+,16+,17+,18?,19?,22?,23?;12-,13-,14+,15+,16+,17+,18?,19?,22+,23+;12-,13-,14+,15+,16+,17+,18?,19?,22-,23-/m111/s1.
What are the key properties of ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate has a molecular weight of 1618.72 g/mol, XLogP of -6.57, 36 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate is sourced from PubChem (CID 160717684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).