(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C54H89FN6O11 — CID 89372197

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 89372197) has the molecular formula C54H89FN6O11 and a molecular weight of 1017.33 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 89372197
• Molecular Formula: C54H89FN6O11
• Molecular Weight: 1017.33 g/mol
• Exact Mass: 1016.66
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCc3cn([C@H](CF)Cc4ccc5c(c4)CC/C5=N\OC)nn3)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C54H89FN6O11/c1-15-45-54(10,65)49(62)37(7)60(12)30-32(2)26-53(9,64)50(35(5)48(36(6)51(63)70-45)71-47-28-52(8,66-13)27-34(4)69-47)72-46-25-41(22-33(3)68-46)59(11)21-20-40-31-61(58-56-40)42(29-55)24-38-16-18-43-39(23-38)17-19-44(43)57-67-14/h16,18,23,31-37,41-42,45-50,62,64-65H,15,17,19-22,24-30H2,1-14H3/b57-44+/t32-,33-,34+,35+,36-,37-,41+,42+,45-,46+,47+,48+,49-,50-,52+,53-,54-/m1/s1
• InChIKey: DDBPIPANIKQNRZ-ZDZPWMAPSA-N
• XLogP: 6.21
• TPSA: 191.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.33
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 89372197) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCc3cn([C@H](CF)Cc4ccc5c(c4)CC/C5=N\OC)nn3)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is DDBPIPANIKQNRZ-ZDZPWMAPSA-N. The full InChI is InChI=1S/C54H89FN6O11/c1-15-45-54(10,65)49(62)37(7)60(12)30-32(2)26-53(9,64)50(35(5)48(36(6)51(63)70-45)71-47-28-52(8,66-13)27-34(4)69-47)72-46-25-41(22-33(3)68-46)59(11)21-20-40-31-61(58-56-40)42(29-55)24-38-16-18-43-39(23-38)17-19-44(43)57-67-14/h16,18,23,31-37,41-42,45-50,62,64-65H,15,17,19-22,24-30H2,1-14H3/b57-44+/t32-,33-,34+,35+,36-,37-,41+,42+,45-,46+,47+,48+,49-,50-,52+,53-,54-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1017.33 g/mol, XLogP of 6.21, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 89372197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).