N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide

N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide (PubChem CID 90901819) has the molecular formula C47H73FN6O11SSi and a molecular weight of 977.28 g/mol. Its IUPAC name is N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide.

Molecular Properties

Compound Name	N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide
PubChem CID	90901819
Molecular Formula	C47H73FN6O11SSi
Molecular Weight	977.28 g/mol
Exact Mass	976.48
IUPAC Name	N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide
SMILES	CCC(=O)NC1=C(C)[C@H]2OCC(=NOCc3ccc(-c4nc(N)cs4)cn3)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O[Si](C)(C)C)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)O
InChI	InChI=1S/C47H73FN6O11SSi/c1-15-34-47(9,58)41-28(5)37(52-36(55)16-2)26(3)20-45(7,60-23-32(22-59-41)53-61-24-31-18-17-30(21-50-31)42-51-35(49)25-66-42)40(29(6)39(56)46(8,48)44(57)63-34)64-43-38(65-67(12,13)14)33(54(10)11)19-27(4)62-43/h17-18,21,25-27,29,33-34,38,40-41,43,58H,15-16,19-20,22-24,49H2,1-14H3,(H,52,55)/t26-,27-,29+,33+,34-,38-,40-,41-,43+,45-,46+,47-/m1/s1
InChIKey	XXZRRHDWJAPEDS-FYCKBRHCSA-N
XLogP	6.35
TPSA	215.48 Å²
H-Bond Donors	3
H-Bond Acceptors	17
Rotatable Bonds	12
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.28
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide?

The IUPAC name of N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide (CID 90901819) is N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide.

What is the SMILES notation for N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide?

The canonical SMILES for N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide is CCC(=O)NC1=C(C)[C@H]2OCC(=NOCc3ccc(-c4nc(N)cs4)cn3)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O[Si](C)(C)C)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide?

The InChIKey is XXZRRHDWJAPEDS-FYCKBRHCSA-N. The full InChI is InChI=1S/C47H73FN6O11SSi/c1-15-34-47(9,58)41-28(5)37(52-36(55)16-2)26(3)20-45(7,60-23-32(22-59-41)53-61-24-31-18-17-30(21-50-31)42-51-35(49)25-66-42)40(29(6)39(56)46(8,48)44(57)63-34)64-43-38(65-67(12,13)14)33(54(10)11)19-27(4)62-43/h17-18,21,25-27,29,33-34,38,40-41,43,58H,15-16,19-20,22-24,49H2,1-14H3,(H,52,55)/t26-,27-,29+,33+,34-,38-,40-,41-,43+,45-,46+,47-/m1/s1.

What are the key properties of N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide?

Where does this data come from?

All data for N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-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]nonadec-16-en-17-yl]propanamide is sourced from PubChem (CID 90901819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).