(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

C99H149FN14O18S — CID 157210749

About (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

(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 (PubChem CID 157210749) has the molecular formula C99H149FN14O18S and a molecular weight of 1874.43 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157210749
• Molecular Formula: C99H149FN14O18S
• Molecular Weight: 1874.43 g/mol
• Exact Mass: 1873.09
• IUPAC Name: (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
• SMILES: C#Cc1cccc(N)c1.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](Cc2ccccc2)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(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
• InChI: InChI=1S/C49H73N7O9.C41H66N6O9.C8H7N.CH3FS/c1-11-40-49(7)43(56(47(60)65-49)23-16-15-22-55-29-38(52-53-55)35-20-17-21-36(50)26-35)37(25-34-18-13-12-14-19-34)51-28-30(2)27-48(6,61-10)44(32(4)41(57)33(5)45(59)63-40)64-46-42(58)39(54(8)9)24-31(3)62-46;1-11-32-41(7)35(47(39(51)56-41)20-16-15-19-44-45-42)30(22-29-17-13-12-14-18-29)43-24-25(2)23-40(6,52-10)36(27(4)33(48)28(5)37(50)54-32)55-38-34(49)31(46(8)9)21-26(3)53-38;1-2-7-4-3-5-8(9)6-7;1-3-2/h12-14,17-21,26,29-33,37,39-40,42-44,46,51,58H,11,15-16,22-25,27-28,50H2,1-10H3;12-14,17-18,25-28,30-32,34-36,38,43,49H,11,15-16,19-24H2,1-10H3;1,3-6H,9H2;1H3/t30-,31?,32+,33-,37-,39?,40-,42?,43-,44-,46+,48-,49-;25-,26?,27+,28-,30-,31?,32-,34?,35-,36-,38+,40-,41-;;/m11../s1
• InChIKey: ARWDTDQWRABMGM-ZMIXHLGASA-N
• XLogP: 13.27
• TPSA: 403.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1874.43
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', '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]-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C#Cc1cccc(N)c1.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](Cc2ccccc2)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(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,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?

The InChIKey is ARWDTDQWRABMGM-ZMIXHLGASA-N. The full InChI is InChI=1S/C49H73N7O9.C41H66N6O9.C8H7N.CH3FS/c1-11-40-49(7)43(56(47(60)65-49)23-16-15-22-55-29-38(52-53-55)35-20-17-21-36(50)26-35)37(25-34-18-13-12-14-19-34)51-28-30(2)27-48(6,61-10)44(32(4)41(57)33(5)45(59)63-40)64-46-42(58)39(54(8)9)24-31(3)62-46;1-11-32-41(7)35(47(39(51)56-41)20-16-15-19-44-45-42)30(22-29-17-13-12-14-18-29)43-24-25(2)23-40(6,52-10)36(27(4)33(48)28(5)37(50)54-32)55-38-34(49)31(46(8)9)21-26(3)53-38;1-2-7-4-3-5-8(9)6-7;1-3-2/h12-14,17-21,26,29-33,37,39-40,42-44,46,51,58H,11,15-16,22-25,27-28,50H2,1-10H3;12-14,17-18,25-28,30-32,34-36,38,43,49H,11,15-16,19-24H2,1-10H3;1,3-6H,9H2;1H3/t30-,31?,32+,33-,37-,39?,40-,42?,43-,44-,46+,48-,49-;25-,26?,27+,28-,30-,31?,32-,34?,35-,36-,38+,40-,41-;;/m11../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]-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?

(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 has a molecular weight of 1874.43 g/mol, XLogP of 13.27, 25 rotatable bonds, 6 hydrogen bond donors, and 29 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]-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 is sourced from PubChem (CID 157210749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).