(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

C43H64N6O11S — CID 59053489

About (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (PubChem CID 59053489) has the molecular formula C43H64N6O11S and a molecular weight of 873.08 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

Molecular Properties

• Compound Name: (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• PubChem CID: 59053489
• Molecular Formula: C43H64N6O11S
• Molecular Weight: 873.08 g/mol
• Exact Mass: 872.44
• IUPAC Name: (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/O[C@@H](C)c3nnc(-c4cccc(N)c4)s3)C(=O)O[C@@]21C
• InChI: InChI=1S/C43H64N6O11S/c1-13-29-43(9)31(30(40(54)59-43)36(45)48-60-25(7)37-46-47-38(61-37)26-15-14-16-27(44)18-26)22(4)32(50)20(2)19-42(8,55-12)35(23(5)33(51)24(6)39(53)57-29)58-41-34(52)28(49(10)11)17-21(3)56-41/h14-16,18,20-25,28-31,34-35,41,52H,13,17,19,44H2,1-12H3,(H2,45,48)/t20-,21-,22-,23+,24-,25+,28+,29+,30-,31+,34-,35-,41?,42-,43-/m1/s1
• InChIKey: GEQWIJSGJPSMEA-LDVOXVLCSA-N
• XLogP: 4.31
• TPSA: 237.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.08
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The IUPAC name of (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (CID 59053489) is (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

What is the SMILES notation for (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The canonical SMILES for (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/O[C@@H](C)c3nnc(-c4cccc(N)c4)s3)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The InChIKey is GEQWIJSGJPSMEA-LDVOXVLCSA-N. The full InChI is InChI=1S/C43H64N6O11S/c1-13-29-43(9)31(30(40(54)59-43)36(45)48-60-25(7)37-46-47-38(61-37)26-15-14-16-27(44)18-26)22(4)32(50)20(2)19-42(8,55-12)35(23(5)33(51)24(6)39(53)57-29)58-41-34(52)28(49(10)11)17-21(3)56-41/h14-16,18,20-25,28-31,34-35,41,52H,13,17,19,44H2,1-12H3,(H2,45,48)/t20-,21-,22-,23+,24-,25+,28+,29+,30-,31+,34-,35-,41?,42-,43-/m1/s1.

What are the key properties of (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

(1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide has a molecular weight of 873.08 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,7R,8R,9R,11R,13R,14S,15R)-N'-[(1S)-1-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]ethoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is sourced from PubChem (CID 59053489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).