(2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

C53H90N6O29 — CID 162225438

IUPAC(2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCOC1[C@H](C(=O)O)O[C@H](O[C@@H]2C(O)[C@H](COC(=O)NCCCCCNC(=O)OCC3CO3)CC(C)[C@H]2NC(C)=O)[C@@H](O)[C@H]1O.COCCOC(=O)NCCCCCNC(=O)OC[C@@H]1O[C@@H](C)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@@H](C(=O)O)C(OC)[C@H](O)[C@@H]2O)C1O
InChIInChI=1S/C27H45N3O14.C26H45N3O15/c1-13-9-15(10-41-26(37)28-7-5-4-6-8-29-27(38)42-12-16-11-40-16)18(32)21(17(13)30-14(2)31)43-25-20(34)19(33)22(39-3)23(44-25)24(35)36;1-13-16(29-14(2)30)20(43-24-19(33)18(32)21(39-4)22(44-24)23(34)35)17(31)15(42-13)12-41-26(37)28-9-7-5-6-8-27-25(36)40-11-10-38-3/h13,15-23,25,32-34H,4-12H2,1-3H3,(H,28,37)(H,29,38)(H,30,31)(H,35,36);13,15-22,24,31-33H,5-12H2,1-4H3,(H,27,36)(H,28,37)(H,29,30)(H,34,35)/t13?,15-,16?,17+,18?,19+,20-,21-,22?,23+,25-;13-,15-,16+,17?,18+,19-,20-,21?,22+,24-/m00/s1
InChIKeyZURRJYWOWPFLKQ-ITTZNDBHSA-N
MW1275.32 g/mol
LogP-3.70
Rot. Bonds31

About (2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

(2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 162225438) has the molecular formula C53H90N6O29 and a molecular weight of 1275.32 g/mol. Its IUPAC name is (2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
PubChem CID162225438
Molecular FormulaC53H90N6O29
Molecular Weight1275.32 g/mol
Exact Mass1274.58
IUPAC Name(2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCOC1[C@H](C(=O)O)O[C@H](O[C@@H]2C(O)[C@H](COC(=O)NCCCCCNC(=O)OCC3CO3)CC(C)[C@H]2NC(C)=O)[C@@H](O)[C@H]1O.COCCOC(=O)NCCCCCNC(=O)OC[C@@H]1O[C@@H](C)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@@H](C(=O)O)C(OC)[C@H](O)[C@@H]2O)C1O
InChIInChI=1S/C27H45N3O14.C26H45N3O15/c1-13-9-15(10-41-26(37)28-7-5-4-6-8-29-27(38)42-12-16-11-40-16)18(32)21(17(13)30-14(2)31)43-25-20(34)19(33)22(39-3)23(44-25)24(35)36;1-13-16(29-14(2)30)20(43-24-19(33)18(32)21(39-4)22(44-24)23(34)35)17(31)15(42-13)12-41-26(37)28-9-7-5-6-8-27-25(36)40-11-10-38-3/h13,15-23,25,32-34H,4-12H2,1-3H3,(H,28,37)(H,29,38)(H,30,31)(H,35,36);13,15-22,24,31-33H,5-12H2,1-4H3,(H,27,36)(H,28,37)(H,29,30)(H,34,35)/t13?,15-,16?,17+,18?,19+,20-,21-,22?,23+,25-;13-,15-,16+,17?,18+,19-,20-,21?,22+,24-/m00/s1
InChIKeyZURRJYWOWPFLKQ-ITTZNDBHSA-N
XLogP-3.70
TPSA493.87 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds31
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.32
LogP ≤ 5-3.70
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4R,5S)-3,4-dihydroxy-5-methoxy-6-[2-(2-methoxyethoxy)ethylcarbamoyl]oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 156663132
6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 154627441
N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 59862202
(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162462613
6-[(6R)-5-acetamido-2-[2-[(1S)-1-carboxyethyl]pentanoyloxymethyl]-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 140598022
N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 168756732
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(2-sulfanylethylcarbamoyl)-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid;2-aminoethanethiol
CID 158964139
6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N,N-dimethyloxane-2-carboxamide
CID 21363447
(3R,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-methyl-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59330682
N-[(2S,4R,5S)-4-[(2S,4R,5S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 166002039
(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4S)-6-carboxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 90069123

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 162225438) is (2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is COC1[C@H](C(=O)O)O[C@H](O[C@@H]2C(O)[C@H](COC(=O)NCCCCCNC(=O)OCC3CO3)CC(C)[C@H]2NC(C)=O)[C@@H](O)[C@H]1O.COCCOC(=O)NCCCCCNC(=O)OC[C@@H]1O[C@@H](C)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@@H](C(=O)O)C(OC)[C@H](O)[C@@H]2O)C1O.
What is the InChIKey of (2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The InChIKey is ZURRJYWOWPFLKQ-ITTZNDBHSA-N. The full InChI is InChI=1S/C27H45N3O14.C26H45N3O15/c1-13-9-15(10-41-26(37)28-7-5-4-6-8-29-27(38)42-12-16-11-40-16)18(32)21(17(13)30-14(2)31)43-25-20(34)19(33)22(39-3)23(44-25)24(35)36;1-13-16(29-14(2)30)20(43-24-19(33)18(32)21(39-4)22(44-24)23(34)35)17(31)15(42-13)12-41-26(37)28-9-7-5-6-8-27-25(36)40-11-10-38-3/h13,15-23,25,32-34H,4-12H2,1-3H3,(H,28,37)(H,29,38)(H,30,31)(H,35,36);13,15-22,24,31-33H,5-12H2,1-4H3,(H,27,36)(H,28,37)(H,29,30)(H,34,35)/t13?,15-,16?,17+,18?,19+,20-,21-,22?,23+,25-;13-,15-,16+,17?,18+,19-,20-,21?,22+,24-/m00/s1.
What are the key properties of (2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
(2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 1275.32 g/mol, XLogP of -3.70, 31 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S)-6-[(2S,4S,5R,6S)-5-acetamido-3-hydroxy-2-[5-(2-methoxyethoxycarbonylamino)pentylcarbamoyloxymethyl]-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid;(2R,4R,5S,6S)-6-[(1S,2R,3R,5S)-2-acetamido-6-hydroxy-3-methyl-5-[5-(oxiran-2-ylmethoxycarbonylamino)pentylcarbamoyloxymethyl]cyclohexyl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 162225438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).