N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C42H60FN5O11S — CID 10010836

IUPACN-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
SMILESCC[C@H]1OC(=O)[C@@](C)(F)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[C@@H](OC/C(=N/OCc3ccc(-c4ncccn4)s3)CO2)[C@]1(C)O
InChIInChI=1S/C42H60FN5O11S/c1-11-32-42(8,53)33-18-29(46-26(5)49)23(2)19-40(6,55-21-27(20-54-33)47-56-22-28-13-14-31(60-28)37-44-15-12-16-45-37)36(25(4)35(51)41(7,43)39(52)58-32)59-38-34(50)30(48(9)10)17-24(3)57-38/h12-16,23-25,30,32-34,36,38,50,53H,11,17-22H2,1-10H3/b46-29-,47-27-/t23-,24-,25+,30+,32-,33-,34-,36-,38+,40-,41+,42-/m1/s1
InChIKeyOGFUIERPEXFVOY-CHTIHVFMSA-N
MW862.03 g/mol
LogP4.49
Rot. Bonds8

About N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 10010836) has the molecular formula C42H60FN5O11S and a molecular weight of 862.03 g/mol. Its IUPAC name is N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
PubChem CID10010836
Molecular FormulaC42H60FN5O11S
Molecular Weight862.03 g/mol
Exact Mass861.40
IUPAC NameN-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
SMILESCC[C@H]1OC(=O)[C@@](C)(F)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[C@@H](OC/C(=N/OCc3ccc(-c4ncccn4)s3)CO2)[C@]1(C)O
InChIInChI=1S/C42H60FN5O11S/c1-11-32-42(8,53)33-18-29(46-26(5)49)23(2)19-40(6,55-21-27(20-54-33)47-56-22-28-13-14-31(60-28)37-44-15-12-16-45-37)36(25(4)35(51)41(7,43)39(52)58-32)59-38-34(50)30(48(9)10)17-24(3)57-38/h12-16,23-25,30,32-34,36,38,50,53H,11,17-22H2,1-10H3/b46-29-,47-27-/t23-,24-,25+,30+,32-,33-,34-,36-,38+,40-,41+,42-/m1/s1
InChIKeyOGFUIERPEXFVOY-CHTIHVFMSA-N
XLogP4.49
TPSA200.79 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.03
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide with MolForge

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Related Compounds

N-[(1S,2R,3R,6S,8R,9R,10R,13E,16S,18R)-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-13-[(5-pyrazin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 42602437
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,6S,8R,9R,10R,13E,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-oxazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
CID 89142482
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-[(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-[(5-pyridin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 42602366
N-[(1R,2S,3R,6R,8R,9R,10R,13Z,18R)-13-[(1-benzylimidazol-2-yl)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 10056346
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
methyl 4-[[(Z)-[(1S,2S,3S,6R,8R,9R,10R,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-methoxybenzoate
CID 20704412
N-[(1S,2S,3S,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-[(E)-3-phenylprop-2-enoxy]imino-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
CID 23327191
[(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
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-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
CID 10418084

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The IUPAC name of N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 10010836) is N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.
What is the SMILES notation for N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The canonical SMILES for N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is CC[C@H]1OC(=O)[C@@](C)(F)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[C@@H](OC/C(=N/OCc3ccc(-c4ncccn4)s3)CO2)[C@]1(C)O.
What is the InChIKey of N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
The InChIKey is OGFUIERPEXFVOY-CHTIHVFMSA-N. The full InChI is InChI=1S/C42H60FN5O11S/c1-11-32-42(8,53)33-18-29(46-26(5)49)23(2)19-40(6,55-21-27(20-54-33)47-56-22-28-13-14-31(60-28)37-44-15-12-16-45-37)36(25(4)35(51)41(7,43)39(52)58-32)59-38-34(50)30(48(9)10)17-24(3)57-38/h12-16,23-25,30,32-34,36,38,50,53H,11,17-22H2,1-10H3/b46-29-,47-27-/t23-,24-,25+,30+,32-,33-,34-,36-,38+,40-,41+,42-/m1/s1.
What are the key properties of N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?
N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 862.03 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,6S,8R,9R,10R,13Z,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,18-pentamethyl-5,7-dioxo-13-[(5-pyrimidin-2-ylthiophen-2-yl)methoxyimino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 10010836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).