(1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

C45H59FN4O11 — CID 58668048

About (1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 58668048) has the molecular formula C45H59FN4O11 and a molecular weight of 850.98 g/mol. Its IUPAC name is (1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 58668048
• Molecular Formula: C45H59FN4O11
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.42
• IUPAC Name: (1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC#Cc2cc(-c3cnc4ccccc4c3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C45H59FN4O11/c1-11-34-45(8)37(48-42(55)60-45)26(4)35(51)24(2)22-43(6,56-18-14-16-30-21-32(49-61-30)29-20-28-15-12-13-17-31(28)47-23-29)39(27(5)38(53)44(7,46)41(54)58-34)59-40-36(52)33(50(9)10)19-25(3)57-40/h12-13,15,17,20-21,23-27,33-34,36-40,52-53H,11,18-19,22H2,1-10H3,(H,48,55)/t24-,25-,26+,27+,33+,34-,36-,37-,38+,39-,40+,43-,44+,45-/m1/s1
• InChIKey: RABPUDVIAYUWKW-BJMUPKIBSA-N
• XLogP: 4.99
• TPSA: 192.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 58668048) is (1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@@](C)(F)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC#Cc2cc(-c3cnc4ccccc4c3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is RABPUDVIAYUWKW-BJMUPKIBSA-N. The full InChI is InChI=1S/C45H59FN4O11/c1-11-34-45(8)37(48-42(55)60-45)26(4)35(51)24(2)22-43(6,56-18-14-16-30-21-32(49-61-30)29-20-28-15-12-13-17-31(28)47-23-29)39(27(5)38(53)44(7,46)41(54)58-34)59-40-36(52)33(50(9)10)19-25(3)57-40/h12-13,15,17,20-21,23-27,33-34,36-40,52-53H,11,18-19,22H2,1-10H3,(H,48,55)/t24-,25-,26+,27+,33+,34-,36-,37-,38+,39-,40+,43-,44+,45-/m1/s1.

What are the key properties of (1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 850.98 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-6-hydroxy-1,5,7,9,11,13-hexamethyl-9-[3-(3-quinolin-3-yl-1,2-oxazol-5-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 58668048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).