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

C44H66FN7O9S — CID 140702924

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

(1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 140702924) has the molecular formula C44H66FN7O9S and a molecular weight of 888.12 g/mol. Its IUPAC name is (1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 140702924
• Molecular Formula: C44H66FN7O9S
• Molecular Weight: 888.12 g/mol
• Exact Mass: 887.46
• IUPAC Name: (1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• SMILES: CC[C@H]1OC(=O)C(C)(F)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](C)[C@H]2N(CCCCn3cc(-c4nc5ccccc5s4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C44H66FN7O9S/c1-12-33-44(8)35(52(41(56)61-44)20-16-15-19-51-24-30(48-49-51)38-47-29-17-13-14-18-32(29)62-38)28(5)46-23-25(2)22-42(6,57-11)37(27(4)36(54)43(7,45)40(55)59-33)60-39-34(53)31(50(9)10)21-26(3)58-39/h13-14,17-18,24-28,31,33-35,37,39,46,53H,12,15-16,19-23H2,1-11H3/t25-,26?,27+,28-,31?,33-,34?,35-,37-,39+,42-,43?,44-/m1/s1
• InChIKey: GXEZMFVAJHNBGK-RIQDWGFQSA-N
• XLogP: 5.40
• TPSA: 179.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.12
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 140702924) is (1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

What is the SMILES notation for (1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The canonical SMILES for (1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CC[C@H]1OC(=O)C(C)(F)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](C)[C@H]2N(CCCCn3cc(-c4nc5ccccc5s4)nn3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is GXEZMFVAJHNBGK-RIQDWGFQSA-N. The full InChI is InChI=1S/C44H66FN7O9S/c1-12-33-44(8)35(52(41(56)61-44)20-16-15-19-51-24-30(48-49-51)38-47-29-17-13-14-18-32(29)62-38)28(5)46-23-25(2)22-42(6,57-11)37(27(4)36(54)43(7,45)40(55)59-33)60-39-34(53)31(50(9)10)21-26(3)58-39/h13-14,17-18,24-28,31,33-35,37,39,46,53H,12,15-16,19-23H2,1-11H3/t25-,26?,27+,28-,31?,33-,34?,35-,37-,39+,42-,43?,44-/m1/s1.

What are the key properties of (1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

(1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 888.12 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 140702924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).