(1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone

C43H59FN6O12 — CID 71100805

IUPAC(1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone
SMILESCC[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)CCc3cn(C[C@H]4CN(c5cccc(F)c5)C(=O)O4)nn3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)C(=O)[C@@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C43H59FN6O12/c1-9-32-43(7)36(45-40(55)62-43)23(3)34(52)26-17-42(6,57-21-26)37(24(4)33(51)25(5)38(54)60-32)61-39-35(53)31(15-22(2)58-39)48(8)14-13-28-18-49(47-46-28)19-30-20-50(41(56)59-30)29-12-10-11-27(44)16-29/h10-12,16,18,22-26,30-32,35-37,39,53H,9,13-15,17,19-21H2,1-8H3,(H,45,55)/t22-,23-,24+,25-,26+,30+,31+,32-,35-,36-,37-,39+,42-,43-/m1/s1
InChIKeyDQBMAHAWRLQLRT-NBXNGNGQSA-N
MW870.97 g/mol
LogP3.21
Rot. Bonds10

About (1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone

(1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone (PubChem CID 71100805) has the molecular formula C43H59FN6O12 and a molecular weight of 870.97 g/mol. Its IUPAC name is (1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone.

Molecular Properties

Compound Name(1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone
PubChem CID71100805
Molecular FormulaC43H59FN6O12
Molecular Weight870.97 g/mol
Exact Mass870.42
IUPAC Name(1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone
SMILESCC[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)CCc3cn(C[C@H]4CN(c5cccc(F)c5)C(=O)O4)nn3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)C(=O)[C@@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C43H59FN6O12/c1-9-32-43(7)36(45-40(55)62-43)23(3)34(52)26-17-42(6,57-21-26)37(24(4)33(51)25(5)38(54)60-32)61-39-35(53)31(15-22(2)58-39)48(8)14-13-28-18-49(47-46-28)19-30-20-50(41(56)59-30)29-12-10-11-27(44)16-29/h10-12,16,18,22-26,30-32,35-37,39,53H,9,13-15,17,19-21H2,1-8H3,(H,45,55)/t22-,23-,24+,25-,26+,30+,31+,32-,35-,36-,37-,39+,42-,43-/m1/s1
InChIKeyDQBMAHAWRLQLRT-NBXNGNGQSA-N
XLogP3.21
TPSA210.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.97
LogP ≤ 53.21
H-Bond Donors ≤ 52
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'}

Analyze (1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone with MolForge

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Related Compounds

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CID 10033644
(3R,4S,5S,6Z,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradec-6-ene-2,10-dione
CID 89274605
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3S,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58681092
(1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-piperidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione
CID 88543777
(1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione
CID 88543736
(2R,5R,6R,7R,9R,12R,13S,20R,21R)-12-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-5,7,9,13,20-pentamethyl-4,11,14-trioxa-16,19-diazatetracyclo[11.6.2.12,5.016,21]docos-1(19)-ene-8,10,15-trione
CID 88543886
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
(1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione
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(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 58680999
(2R,3S,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[3-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
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(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(2-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 58680883
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58681063

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone?
The IUPAC name of (1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone (CID 71100805) is (1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone.
What is the SMILES notation for (1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone?
The canonical SMILES for (1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone 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)CCc3cn(C[C@H]4CN(c5cccc(F)c5)C(=O)O4)nn3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)C(=O)[C@@H](C)[C@H]2NC(=O)O[C@@]21C.
What is the InChIKey of (1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone?
The InChIKey is DQBMAHAWRLQLRT-NBXNGNGQSA-N. The full InChI is InChI=1S/C43H59FN6O12/c1-9-32-43(7)36(45-40(55)62-43)23(3)34(52)26-17-42(6,57-21-26)37(24(4)33(51)25(5)38(54)60-32)61-39-35(53)31(15-22(2)58-39)48(8)14-13-28-18-49(47-46-28)19-30-20-50(41(56)59-30)29-12-10-11-27(44)16-29/h10-12,16,18,22-26,30-32,35-37,39,53H,9,13-15,17,19-21H2,1-8H3,(H,45,55)/t22-,23-,24+,25-,26+,30+,31+,32-,35-,36-,37-,39+,42-,43-/m1/s1.
What are the key properties of (1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone?
(1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone has a molecular weight of 870.97 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,8S,9R,12R,14R,15R,16R)-9-ethyl-15-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,8,12,14,16-pentamethyl-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecane-2,6,11,13-tetrone is sourced from PubChem (CID 71100805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).