(1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C44H63FN6O12 — CID 10033644

About (1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 10033644) has the molecular formula C44H63FN6O12 and a molecular weight of 887.02 g/mol. Its IUPAC name is (1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 10033644
• Molecular Formula: C44H63FN6O12
• Molecular Weight: 887.02 g/mol
• Exact Mass: 886.45
• IUPAC Name: (1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(C[C@H]4CN(c5cccc(F)c5)C(=O)O4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H]2NC(=O)O[C@]12C
• InChI: InChI=1S/C44H63FN6O12/c1-11-33-44(8)37(46-41(56)63-44)25(4)34(52)23(2)19-43(7,58-10)38(26(5)35(53)27(6)39(55)61-33)62-40-36(54)32(17-24(3)59-40)49(9)16-15-29-20-50(48-47-29)21-31-22-51(42(57)60-31)30-14-12-13-28(45)18-30/h12-14,18,20,23-27,31-33,36-38,40,54H,11,15-17,19,21-22H2,1-10H3,(H,46,56)/t23-,24-,25-,26?,27-,31+,32+,33-,36-,37+,38-,40+,43-,44-/m1/s1
• InChIKey: CJEUUHKAUZUGHK-RBYMGYKKSA-N
• XLogP: 3.85
• TPSA: 210.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.02
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 10033644) is (1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(C[C@H]4CN(c5cccc(F)c5)C(=O)O4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H]2NC(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is CJEUUHKAUZUGHK-RBYMGYKKSA-N. The full InChI is InChI=1S/C44H63FN6O12/c1-11-33-44(8)37(46-41(56)63-44)25(4)34(52)23(2)19-43(7,58-10)38(26(5)35(53)27(6)39(55)61-33)62-40-36(54)32(17-24(3)59-40)49(9)16-15-29-20-50(48-47-29)21-31-22-51(42(57)60-31)30-14-12-13-28(45)18-30/h12-14,18,20,23-27,31-33,36-38,40,54H,11,15-17,19,21-22H2,1-10H3,(H,46,56)/t23-,24-,25-,26?,27-,31+,32+,33-,36-,37+,38-,40+,43-,44-/m1/s1.

What are the key properties of (1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 887.02 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,8R,9R,11R,13S,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 10033644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).