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

C42H61N5O11S — CID 23351165

About 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

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 (PubChem CID 23351165) has the molecular formula C42H61N5O11S and a molecular weight of 844.04 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 23351165
• Molecular Formula: C42H61N5O11S
• Molecular Weight: 844.04 g/mol
• Exact Mass: 843.41
• IUPAC Name: 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
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@H](OC/C(=N\Oc3ccc(-c4nccs4)nc3)CO2)[C@]1(C)O
• InChI: InChI=1S/C42H61N5O11S/c1-12-32-42(9,52)37-24(4)33(45-27(7)48)22(2)18-41(8,54-21-28(20-53-37)46-58-29-13-14-30(44-19-29)38-43-15-16-59-38)36(25(5)34(49)26(6)39(51)56-32)57-40-35(50)31(47(10)11)17-23(3)55-40/h13-16,19,22-26,31-32,35-37,40,50,52H,12,17-18,20-21H2,1-11H3/b45-33+,46-28+/t22-,23-,24+,25+,26-,31+,32-,35-,36-,37+,40+,41-,42-/m1/s1
• InChIKey: OJLPKDRALHTFGR-UHAZCKCMSA-N
• XLogP: 4.50
• TPSA: 200.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.04
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@H](OC/C(=N\Oc3ccc(-c4nccs4)nc3)CO2)[C@]1(C)O.

What is the InChIKey of 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?

The InChIKey is OJLPKDRALHTFGR-UHAZCKCMSA-N. The full InChI is InChI=1S/C42H61N5O11S/c1-12-32-42(9,52)37-24(4)33(45-27(7)48)22(2)18-41(8,54-21-28(20-53-37)46-58-29-13-14-30(44-19-29)38-43-15-16-59-38)36(25(5)34(49)26(6)39(51)56-32)57-40-35(50)31(47(10)11)17-23(3)55-40/h13-16,19,22-26,31-32,35-37,40,50,52H,12,17-18,20-21H2,1-11H3/b45-33+,46-28+/t22-,23-,24+,25+,26-,31+,32-,35-,36-,37+,40+,41-,42-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 844.04 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 23351165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).