(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C40H59FN6O10S — CID 165378062

IUPAC(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C/Cn3cc(-c4nccs4)nn3)C(=O)O[C@]12C
InChIInChI=1S/C40H59FN6O10S/c1-12-28-40(8)31(47(37(52)57-40)17-14-13-16-46-21-26(43-44-46)34-42-15-18-58-34)24(4)29(48)22(2)20-38(6,53-11)33(25(5)32(50)39(7,41)36(51)55-28)56-35-30(49)27(45(9)10)19-23(3)54-35/h13-15,18,21-25,27-28,30-31,33,35,49H,12,16-17,19-20H2,1-11H3/b14-13+/t22-,23-,24+,25+,27?,28-,30?,31-,33-,35+,38-,39+,40-/m1/s1
InChIKeyFRHNJQBVXFDWSI-PJUKXVLXSA-N
MW835.01 g/mol
LogP4.25
Rot. Bonds10

About (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 165378062) has the molecular formula C40H59FN6O10S and a molecular weight of 835.01 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID165378062
Molecular FormulaC40H59FN6O10S
Molecular Weight835.01 g/mol
Exact Mass834.40
IUPAC Name(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C/Cn3cc(-c4nccs4)nn3)C(=O)O[C@]12C
InChIInChI=1S/C40H59FN6O10S/c1-12-28-40(8)31(47(37(52)57-40)17-14-13-16-46-21-26(43-44-46)34-42-15-18-58-34)24(4)29(48)22(2)20-38(6,53-11)33(25(5)32(50)39(7,41)36(51)55-28)56-35-30(49)27(45(9)10)19-23(3)54-35/h13-15,18,21-25,27-28,30-31,33,35,49H,12,16-17,19-20H2,1-11H3/b14-13+/t22-,23-,24+,25+,27?,28-,30?,31-,33-,35+,38-,39+,40-/m1/s1
InChIKeyFRHNJQBVXFDWSI-PJUKXVLXSA-N
XLogP4.25
TPSA184.74 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.01
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Related Compounds

(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-(4-pyridin-2-yltriazol-1-yl)but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 165378057
CID 140847924
CID 140847924
(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,14-heptamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140703129
(1S,2R,7S,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,14-heptamethyl-16-[4-[4-(1,3-thiazol-2-yl)triazol-1-yl]butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
CID 158696619
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 121279226
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 165378083
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 155520724
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]but-2-enyl]-8-[(2S,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 165378065
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 162419554
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[(E)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-8-[(2S,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 165378066
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(4-aminopyrimidin-2-yl)triazol-1-yl]but-2-ynyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methyl thiohypofluorite
CID 159877113
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-15-[4-[4-[3-(dimethylamino)phenyl]triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 155530166

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 165378062) is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C/Cn3cc(-c4nccs4)nn3)C(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is FRHNJQBVXFDWSI-PJUKXVLXSA-N. The full InChI is InChI=1S/C40H59FN6O10S/c1-12-28-40(8)31(47(37(52)57-40)17-14-13-16-46-21-26(43-44-46)34-42-15-18-58-34)24(4)29(48)22(2)20-38(6,53-11)33(25(5)32(50)39(7,41)36(51)55-28)56-35-30(49)27(45(9)10)19-23(3)54-35/h13-15,18,21-25,27-28,30-31,33,35,49H,12,16-17,19-20H2,1-11H3/b14-13+/t22-,23-,24+,25+,27?,28-,30?,31-,33-,35+,38-,39+,40-/m1/s1.
What are the key properties of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 835.01 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]but-2-enyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 165378062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).