[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate

[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate (PubChem CID 59098382) has the molecular formula C58H95FN4O17 and a molecular weight of 1139.41 g/mol. Its IUPAC name is [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Name	[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate
PubChem CID	59098382
Molecular Formula	C58H95FN4O17
Molecular Weight	1139.41 g/mol
Exact Mass	1138.67
IUPAC Name	[6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate
SMILES	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(=O)NCCCCCC(=O)NC[C@H]3CN(c4ccc(N5CCOCC5)c(F)c4)C(=O)O3)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)[C@H](C)[C@H](C)[C@@H](O)[C@]1(C)O
InChI	InChI=1S/C58H95FN4O17/c1-14-44-58(12,71)49(66)36(6)35(5)33(3)28-56(10,70)50(79-53-47(65)32(2)26-34(4)74-53)37(7)48(38(8)52(67)77-44)78-46-29-57(11,72-13)51(39(9)75-46)80-54(68)60-21-17-15-16-18-45(64)61-30-41-31-63(55(69)76-41)40-19-20-43(42(59)27-40)62-22-24-73-25-23-62/h19-20,27,32-39,41,44,46-51,53,65-66,70-71H,14-18,21-26,28-31H2,1-13H3,(H,60,68)(H,61,64)/t32?,33-,34?,35+,36+,37+,38-,39?,41+,44-,46?,47?,48+,49-,50-,51?,53?,56-,57?,58-/m1/s1
InChIKey	OLOATOQBSDTNPC-LUXMGIQWSA-N
XLogP	5.97
TPSA	262.81 Å²
H-Bond Donors	6
H-Bond Acceptors	18
Rotatable Bonds	17
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1139.41
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate?

The IUPAC name of [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate (CID 59098382) is [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate?

The canonical SMILES for [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OC(=O)NCCCCCC(=O)NC[C@H]3CN(c4ccc(N5CCOCC5)c(F)c4)C(=O)O3)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(C)C2O)[C@](C)(O)C[C@@H](C)[C@H](C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate?

The InChIKey is OLOATOQBSDTNPC-LUXMGIQWSA-N. The full InChI is InChI=1S/C58H95FN4O17/c1-14-44-58(12,71)49(66)36(6)35(5)33(3)28-56(10,70)50(79-53-47(65)32(2)26-34(4)74-53)37(7)48(38(8)52(67)77-44)78-46-29-57(11,72-13)51(39(9)75-46)80-54(68)60-21-17-15-16-18-45(64)61-30-41-31-63(55(69)76-41)40-19-20-43(42(59)27-40)62-22-24-73-25-23-62/h19-20,27,32-39,41,44,46-51,53,65-66,70-71H,14-18,21-26,28-31H2,1-13H3,(H,60,68)(H,61,64)/t32?,33-,34?,35+,36+,37+,38-,39?,41+,44-,46?,47?,48+,49-,50-,51?,53?,56-,57?,58-/m1/s1.

What are the key properties of [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate?

Where does this data come from?

All data for [6-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,10,11,13-heptamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[6-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59098382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).