(3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid

C40H67N3O24 — CID 89289541

IUPAC(3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid
SMILESCCC1O[C@@H](OC2[C@H](OC)C(OC)[C@H](O[C@@H]3C(CO)O[C@@H](O[C@H]4C(C(=O)O)O[C@@H](O[C@@H]5C(CO)O[C@H](C)C(O)C5O)C(OC)C4C)C(O)C3O)OC2(CC)C(=O)O)C(N=[N+]=[N-])C(OC)[C@@H]1OC
InChIInChI=1S/C40H67N3O24/c1-10-16-28(55-6)29(56-7)19(42-43-41)35(60-16)66-33-30(57-8)32(58-9)38(67-40(33,11-2)39(52)53)64-27-18(13-45)61-36(23(49)22(27)48)62-24-14(3)25(54-5)37(65-31(24)34(50)51)63-26-17(12-44)59-15(4)20(46)21(26)47/h14-33,35-38,44-49H,10-13H2,1-9H3,(H,50,51)(H,52,53)/t14?,15-,16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26-,27-,28-,29?,30-,31?,32?,33?,35+,36+,37-,38-,40?/m1/s1
InChIKeyDOIDFCCXIQQAMO-MKNZNDTOSA-N
MW973.97 g/mol
LogP-2.61
Rot. Bonds20

About (3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid

(3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid (PubChem CID 89289541) has the molecular formula C40H67N3O24 and a molecular weight of 973.97 g/mol. Its IUPAC name is (3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid
PubChem CID89289541
Molecular FormulaC40H67N3O24
Molecular Weight973.97 g/mol
Exact Mass973.41
IUPAC Name(3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid
SMILESCCC1O[C@@H](OC2[C@H](OC)C(OC)[C@H](O[C@@H]3C(CO)O[C@@H](O[C@H]4C(C(=O)O)O[C@@H](O[C@@H]5C(CO)O[C@H](C)C(O)C5O)C(OC)C4C)C(O)C3O)OC2(CC)C(=O)O)C(N=[N+]=[N-])C(OC)[C@@H]1OC
InChIInChI=1S/C40H67N3O24/c1-10-16-28(55-6)29(56-7)19(42-43-41)35(60-16)66-33-30(57-8)32(58-9)38(67-40(33,11-2)39(52)53)64-27-18(13-45)61-36(23(49)22(27)48)62-24-14(3)25(54-5)37(65-31(24)34(50)51)63-26-17(12-44)59-15(4)20(46)21(26)47/h14-33,35-38,44-49H,10-13H2,1-9H3,(H,50,51)(H,52,53)/t14?,15-,16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26-,27-,28-,29?,30-,31?,32?,33?,35+,36+,37-,38-,40?/m1/s1
InChIKeyDOIDFCCXIQQAMO-MKNZNDTOSA-N
XLogP-2.61
TPSA373.96 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.97
LogP ≤ 5-2.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 (3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(4S,5S)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,3S,4R,5S)-3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dibutoxy-6-carboxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(3S,4R,6S)-4-butoxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-5-hydroxyoxane-2-carboxylic acid
CID 90377211
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 91853943
(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91848027
(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid
CID 118462378
(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4S,5S)-5-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxycarbonyl-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid;methane
CID 159597259
(3S,4S,6R)-6-[(3S,4R,6S)-5-azido-6-[(3R,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-2-formyl-5-hydroxy-4-phenylmethoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,4R,5S)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 88571373
(2R,4R,5R)-2-[(3S,4S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
CID 174153569
methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 89172691
(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxane-2-carboxylic acid
CID 91854428
(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91857981
(2S,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3-[(2S,3R,4R,5R)-5-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91858744
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-4-[(2R,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4-methoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91857363

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid (CID 89289541) is (3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid is CCC1O[C@@H](OC2[C@H](OC)C(OC)[C@H](O[C@@H]3C(CO)O[C@@H](O[C@H]4C(C(=O)O)O[C@@H](O[C@@H]5C(CO)O[C@H](C)C(O)C5O)C(OC)C4C)C(O)C3O)OC2(CC)C(=O)O)C(N=[N+]=[N-])C(OC)[C@@H]1OC.
What is the InChIKey of (3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid?
The InChIKey is DOIDFCCXIQQAMO-MKNZNDTOSA-N. The full InChI is InChI=1S/C40H67N3O24/c1-10-16-28(55-6)29(56-7)19(42-43-41)35(60-16)66-33-30(57-8)32(58-9)38(67-40(33,11-2)39(52)53)64-27-18(13-45)61-36(23(49)22(27)48)62-24-14(3)25(54-5)37(65-31(24)34(50)51)63-26-17(12-44)59-15(4)20(46)21(26)47/h14-33,35-38,44-49H,10-13H2,1-9H3,(H,50,51)(H,52,53)/t14?,15-,16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26-,27-,28-,29?,30-,31?,32?,33?,35+,36+,37-,38-,40?/m1/s1.
What are the key properties of (3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid?
(3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid has a molecular weight of 973.97 g/mol, XLogP of -2.61, 20 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-3-[(2S,5R)-3-azido-6-ethyl-4,5-dimethoxyoxan-2-yl]oxy-6-[(3S,6R)-6-[(3R,6R)-2-carboxy-6-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-5-methoxy-4-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-ethyl-4,5-dimethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 89289541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).