[(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

C47H60FN5O12 — CID 135848637

IUPAC[(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OCC#Cc2cc(C3=CC=CNN3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C47H60FN5O12/c1-11-35-47(8)38(50-44(58)64-47)28(4)36(54)26(2)25-45(6,59-22-16-19-31-24-33(52-65-31)32-20-15-21-49-51-32)40(29(5)39(55)46(7,48)43(57)61-35)63-42-37(34(53(9)10)23-27(3)60-42)62-41(56)30-17-13-12-14-18-30/h12-15,17-18,20-21,24,26-29,34-35,37-38,40,42,49,51H,11,22-23,25H2,1-10H3,(H,50,58)/t26-,27-,28+,29+,34+,35-,37-,38-,40-,42?,45+,46+,47-/m1/s1
InChIKeyWYBHPXOQPOURPM-RCQGRDLWSA-N
MW906.02 g/mol
LogP4.81
Rot. Bonds9

About [(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

[(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 135848637) has the molecular formula C47H60FN5O12 and a molecular weight of 906.02 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
PubChem CID135848637
Molecular FormulaC47H60FN5O12
Molecular Weight906.02 g/mol
Exact Mass905.42
IUPAC Name[(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OCC#Cc2cc(C3=CC=CNN3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C47H60FN5O12/c1-11-35-47(8)38(50-44(58)64-47)28(4)36(54)26(2)25-45(6,59-22-16-19-31-24-33(52-65-31)32-20-15-21-49-51-32)40(29(5)39(55)46(7,48)43(57)61-35)63-42-37(34(53(9)10)23-27(3)60-42)62-41(56)30-17-13-12-14-18-30/h12-15,17-18,20-21,24,26-29,34-35,37-38,40,42,49,51H,11,22-23,25H2,1-10H3,(H,50,58)/t26-,27-,28+,29+,34+,35-,37-,38-,40-,42?,45+,46+,47-/m1/s1
InChIKeyWYBHPXOQPOURPM-RCQGRDLWSA-N
XLogP4.81
TPSA206.09 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.02
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-penta-2,4-diynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
CID 10283703
(1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-3-ylprop-2-ynoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10306033
(1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 58668048
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11700709
4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile
CID 10306150
(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 22770993
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10191107
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-(3-quinolin-3-ylpropoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate
CID 11400289
(1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,5,7,9,11,13-heptamethyl-9-pent-2-ynoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58676655
[(3R,4S,6R)-4-(dimethylamino)-2-[[(5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-3,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate
CID 22726561
[(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 159543450
(1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-9-prop-2-enoxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 10211774

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?
The IUPAC name of [(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 135848637) is [(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?
The canonical SMILES for [(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OCC#Cc2cc(C3=CC=CNN3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.
What is the InChIKey of [(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?
The InChIKey is WYBHPXOQPOURPM-RCQGRDLWSA-N. The full InChI is InChI=1S/C47H60FN5O12/c1-11-35-47(8)38(50-44(58)64-47)28(4)36(54)26(2)25-45(6,59-22-16-19-31-24-33(52-65-31)32-20-15-21-49-51-32)40(29(5)39(55)46(7,48)43(57)61-35)63-42-37(34(53(9)10)23-27(3)60-42)62-41(56)30-17-13-12-14-18-30/h12-15,17-18,20-21,24,26-29,34-35,37-38,40,42,49,51H,11,22-23,25H2,1-10H3,(H,50,58)/t26-,27-,28+,29+,34+,35-,37-,38-,40-,42?,45+,46+,47-/m1/s1.
What are the key properties of [(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?
[(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 906.02 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-9-[3-[3-(1,2-dihydropyridazin-3-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 135848637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).