(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite

C50H75F2N7O9S — CID 167540246

IUPAC(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
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)CN[C@H](Cc2ccccc2)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.CSF
InChIInChI=1S/C49H72FN7O9.CH3FS/c1-11-39-49(7)41(57(46(61)66-49)23-16-15-22-56-29-37(53-54-56)34-20-17-21-35(51)26-34)36(25-33-18-13-12-14-19-33)52-28-30(2)27-47(5,62-10)43(32(4)42(59)48(6,50)45(60)64-39)65-44-40(58)38(55(8)9)24-31(3)63-44;1-3-2/h12-14,17-21,26,29-32,36,38-41,43-44,52,58H,11,15-16,22-25,27-28,51H2,1-10H3;1H3/t30-,31-,32+,36-,38?,39-,40?,41-,43-,44+,47-,48+,49-;/m1./s1
InChIKeyBBYGTRSKGHZZAK-BAMQCJRESA-N
MW988.25 g/mol
LogP6.83
Rot. Bonds13

About (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite

(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite (PubChem CID 167540246) has the molecular formula C50H75F2N7O9S and a molecular weight of 988.25 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite.

Molecular Properties

Compound Name(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
PubChem CID167540246
Molecular FormulaC50H75F2N7O9S
Molecular Weight988.25 g/mol
Exact Mass987.53
IUPAC Name(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite
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)CN[C@H](Cc2ccccc2)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.CSF
InChIInChI=1S/C49H72FN7O9.CH3FS/c1-11-39-49(7)41(57(46(61)66-49)23-16-15-22-56-29-37(53-54-56)34-20-17-21-35(51)26-34)36(25-33-18-13-12-14-19-33)52-28-30(2)27-47(5,62-10)43(32(4)42(59)48(6,50)45(60)64-39)65-44-40(58)38(55(8)9)24-31(3)63-44;1-3-2/h12-14,17-21,26,29-32,36,38-41,43-44,52,58H,11,15-16,22-25,27-28,51H2,1-10H3;1H3/t30-,31-,32+,36-,38?,39-,40?,41-,43-,44+,47-,48+,49-;/m1./s1
InChIKeyBBYGTRSKGHZZAK-BAMQCJRESA-N
XLogP6.83
TPSA192.83 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.25
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite with MolForge

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Related Compounds

(1S,2R,7R,8R,9R,11R,14R,15R)-16-[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-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003870
(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[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-pentamethyl-14-prop-2-enyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003890
(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,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-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-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140703155
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-5-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166004040
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-(4-azidobutyl)-14-benzyl-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;3-ethynylaniline;methyl thiohypofluorite
CID 157210749
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-[2-(dimethylamino)ethyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003911
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-14-(2-morpholin-4-ylethyl)-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003864
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-14-(2-piperazin-1-ylethyl)-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003883
(1S,2R,7S,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen
CID 167536093
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-cyclopropyl-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140928755
[(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite?
The IUPAC name of (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite (CID 167540246) is (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite.
What is the SMILES notation for (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite?
The canonical SMILES for (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite 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)CN[C@H](Cc2ccccc2)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.CSF.
What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite?
The InChIKey is BBYGTRSKGHZZAK-BAMQCJRESA-N. The full InChI is InChI=1S/C49H72FN7O9.CH3FS/c1-11-39-49(7)41(57(46(61)66-49)23-16-15-22-56-29-37(53-54-56)34-20-17-21-35(51)26-34)36(25-33-18-13-12-14-19-33)52-28-30(2)27-47(5,62-10)43(32(4)42(59)48(6,50)45(60)64-39)65-44-40(58)38(55(8)9)24-31(3)63-44;1-3-2/h12-14,17-21,26,29-32,36,38-41,43-44,52,58H,11,15-16,22-25,27-28,51H2,1-10H3;1H3/t30-,31-,32+,36-,38?,39-,40?,41-,43-,44+,47-,48+,49-;/m1./s1.
What are the key properties of (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite?
(1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite has a molecular weight of 988.25 g/mol, XLogP of 6.83, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-14-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl thiohypofluorite is sourced from PubChem (CID 167540246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).