6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide

C46H68N6O13 — CID 42602512

IUPAC6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1cccc(-c2cc(CO/N=C3\CO[C@H]4[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]4(C)O)on2)n1
InChIInChI=1S/C46H68N6O13/c1-13-36-46(10,58)41-26(5)37(48-29(8)53)24(3)20-45(9,40(27(6)38(54)28(7)43(57)63-36)64-44-39(55)35(52(11)12)18-25(4)62-44)60-22-30(21-59-41)50-61-23-31-19-34(51-65-31)32-16-15-17-33(49-32)42(56)47-14-2/h15-17,19,24-28,35-36,39-41,44,55,58H,13-14,18,20-23H2,1-12H3,(H,47,56)/b48-37+,50-30+/t24-,25-,26+,27+,28-,35+,36-,39-,40-,41+,44+,45-,46-/m1/s1
InChIKeyDQYQPZUCLUMIGG-GYMVEKGMSA-N
MW913.08 g/mol
LogP3.92
Rot. Bonds10

About 6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide

6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide (PubChem CID 42602512) has the molecular formula C46H68N6O13 and a molecular weight of 913.08 g/mol. Its IUPAC name is 6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide
PubChem CID42602512
Molecular FormulaC46H68N6O13
Molecular Weight913.08 g/mol
Exact Mass912.48
IUPAC Name6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1cccc(-c2cc(CO/N=C3\CO[C@H]4[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]4(C)O)on2)n1
InChIInChI=1S/C46H68N6O13/c1-13-36-46(10,58)41-26(5)37(48-29(8)53)24(3)20-45(9,40(27(6)38(54)28(7)43(57)63-36)64-44-39(55)35(52(11)12)18-25(4)62-44)60-22-30(21-59-41)50-61-23-31-19-34(51-65-31)32-16-15-17-33(49-32)42(56)47-14-2/h15-17,19,24-28,35-36,39-41,44,55,58H,13-14,18,20-23H2,1-12H3,(H,47,56)/b48-37+,50-30+/t24-,25-,26+,27+,28-,35+,36-,39-,40-,41+,44+,45-,46-/m1/s1
InChIKeyDQYQPZUCLUMIGG-GYMVEKGMSA-N
XLogP3.92
TPSA243.03 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.08
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide with MolForge

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Related Compounds

N-[(1R,2R,3R,8R,9R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-(pyridin-2-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 11411703
N-[9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 73030240
N-[(2R,3S,6R,8S,10R,13Z)-9-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(2,4-dioxo-1H-pyrimidin-6-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 20786772
N-[(1S,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[6-(1,3-thiazol-2-yl)-3-pyridinyl]oxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 23351165
[(E)-[(1R,2R,3R,6R,8R,9R,10R,13Z,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]amino] acetate
CID 24876177
(1R,2R,3R,6R,8R,9R,10R,16R,18R)-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione
CID 91520424
(1R,2R,3R,6R,8R,9R,10R,13E,16R,18R)-13-[(2-amino-1,3-benzothiazol-6-yl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione
CID 11949679
N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-(1H-pyrrolo[2,3-b]pyridin-6-ylmethoxyimino)-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 11765854
N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(4-pyrimidin-2-ylphenyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 10350549
N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(2-amino-3-pyridinyl)methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 10055999
4-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]benzamide
CID 23351149
N-[(1R,2R,3R,6R,8R,9R,10R,13E,16S,18R)-9-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-phenylmethoxyimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 58836517

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide?
The IUPAC name of 6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide (CID 42602512) is 6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide.
What is the SMILES notation for 6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide?
The canonical SMILES for 6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide is CCNC(=O)c1cccc(-c2cc(CO/N=C3\CO[C@H]4[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC3)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]4(C)O)on2)n1.
What is the InChIKey of 6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide?
The InChIKey is DQYQPZUCLUMIGG-GYMVEKGMSA-N. The full InChI is InChI=1S/C46H68N6O13/c1-13-36-46(10,58)41-26(5)37(48-29(8)53)24(3)20-45(9,40(27(6)38(54)28(7)43(57)63-36)64-44-39(55)35(52(11)12)18-25(4)62-44)60-22-30(21-59-41)50-61-23-31-19-34(51-65-31)32-16-15-17-33(49-32)42(56)47-14-2/h15-17,19,24-28,35-36,39-41,44,55,58H,13-14,18,20-23H2,1-12H3,(H,47,56)/b48-37+,50-30+/t24-,25-,26+,27+,28-,35+,36-,39-,40-,41+,44+,45-,46-/m1/s1.
What are the key properties of 6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide?
6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide has a molecular weight of 913.08 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(E)-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-1,2-oxazol-3-yl]-N-ethylpyridine-2-carboxamide is sourced from PubChem (CID 42602512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).