(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite

C49H75FN12O9S2 — CID 158415597

About (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite (PubChem CID 158415597) has the molecular formula C49H75FN12O9S2 and a molecular weight of 1059.35 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite
• PubChem CID: 158415597
• Molecular Formula: C49H75FN12O9S2
• Molecular Weight: 1059.35 g/mol
• Exact Mass: 1058.52
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(Cn3cc(-c4cnc(N)s4)nn3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.CSF
• InChI: InChI=1S/C48H72N12O9S.CH3FS/c1-11-38-48(7)41(60(46(64)69-48)18-13-12-17-58-25-34(53-55-58)31-15-14-16-32(49)19-31)30(5)51-22-27(2)21-47(6,65-10)42(28(3)39(61)29(4)43(63)67-38)68-44-40(62)36(57(8)9)20-33(66-44)24-59-26-35(54-56-59)37-23-52-45(50)70-37;1-3-2/h14-16,19,23,25-30,33,36,38,40-42,44,51,62H,11-13,17-18,20-22,24,49H2,1-10H3,(H2,50,52);1H3/t27-,28+,29-,30-,33?,36?,38-,40?,41-,42-,44+,47-,48-;/m1./s1
• InChIKey: GZVWQCWSQLOKNF-RMJSWCMQSA-N
• XLogP: 5.50
• TPSA: 262.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.35
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite (CID 158415597) is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(Cn3cc(-c4cnc(N)s4)nn3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.CSF.

What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite?

The InChIKey is GZVWQCWSQLOKNF-RMJSWCMQSA-N. The full InChI is InChI=1S/C48H72N12O9S.CH3FS/c1-11-38-48(7)41(60(46(64)69-48)18-13-12-17-58-25-34(53-55-58)31-15-14-16-32(49)19-31)30(5)51-22-27(2)21-47(6,65-10)42(28(3)39(61)29(4)43(63)67-38)68-44-40(62)36(57(8)9)20-33(66-44)24-59-26-35(54-56-59)37-23-52-45(50)70-37;1-3-2/h14-16,19,23,25-30,33,36,38,40-42,44,51,62H,11-13,17-18,20-22,24,49H2,1-10H3,(H2,50,52);1H3/t27-,28+,29-,30-,33?,36?,38-,40?,41-,42-,44+,47-,48-;/m1./s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite?

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite has a molecular weight of 1059.35 g/mol, XLogP of 5.50, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-6-[[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]methyl]-4-(dimethylamino)-3-hydroxyoxan-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;methyl thiohypofluorite is sourced from PubChem (CID 158415597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).