2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane

C50H80F3N5O14S — CID 175877335

IUPAC2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane
SMILESCCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@](O)(CNCc3ccncc3)[C@H](C)O2)C(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)[C@H]2O)C(C)(O)CC(C)CNC(C)C(O)C1(C)O
InChIInChI=1S/C50H80F3N5O14S/c1-13-38-48(10,63)42(60)32(6)56-25-28(2)23-46(8,62)43(72-45-40(59)37(22-29(3)68-45)58(11)73(65,66)57-36-16-14-35(15-17-36)50(51,52)53)30(4)41(31(5)44(61)70-38)71-39-24-47(9,67-12)49(64,33(7)69-39)27-55-26-34-18-20-54-21-19-34/h14-21,28-33,37-43,45,55-57,59-60,62-64H,13,22-27H2,1-12H3/t28?,29-,30?,31?,32?,33+,37+,38?,39+,40-,41?,42?,43?,45+,46?,47-,48?,49+/m1/s1
InChIKeyKKWIQFOQDJRHME-PKIYGNMOSA-N
MW1064.27 g/mol
LogP3.86
Rot. Bonds14

About 2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane

2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane (PubChem CID 175877335) has the molecular formula C50H80F3N5O14S and a molecular weight of 1064.27 g/mol. Its IUPAC name is 2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane.

Molecular Properties

Compound Name2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane
PubChem CID175877335
Molecular FormulaC50H80F3N5O14S
Molecular Weight1064.27 g/mol
Exact Mass1063.54
IUPAC Name2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane
SMILESCCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@](O)(CNCc3ccncc3)[C@H](C)O2)C(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)[C@H]2O)C(C)(O)CC(C)CNC(C)C(O)C1(C)O
InChIInChI=1S/C50H80F3N5O14S/c1-13-38-48(10,63)42(60)32(6)56-25-28(2)23-46(8,62)43(72-45-40(59)37(22-29(3)68-45)58(11)73(65,66)57-36-16-14-35(15-17-36)50(51,52)53)30(4)41(31(5)44(61)70-38)71-39-24-47(9,67-12)49(64,33(7)69-39)27-55-26-34-18-20-54-21-19-34/h14-21,28-33,37-43,45,55-57,59-60,62-64H,13,22-27H2,1-12H3/t28?,29-,30?,31?,32?,33+,37+,38?,39+,40-,41?,42?,43?,45+,46?,47-,48?,49+/m1/s1
InChIKeyKKWIQFOQDJRHME-PKIYGNMOSA-N
XLogP3.86
TPSA259.96 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.27
LogP ≤ 53.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane?
The IUPAC name of 2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane (CID 175877335) is 2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane.
What is the SMILES notation for 2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane?
The canonical SMILES for 2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane is CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@](O)(CNCc3ccncc3)[C@H](C)O2)C(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)[C@H]2O)C(C)(O)CC(C)CNC(C)C(O)C1(C)O.
What is the InChIKey of 2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane?
The InChIKey is KKWIQFOQDJRHME-PKIYGNMOSA-N. The full InChI is InChI=1S/C50H80F3N5O14S/c1-13-38-48(10,63)42(60)32(6)56-25-28(2)23-46(8,62)43(72-45-40(59)37(22-29(3)68-45)58(11)73(65,66)57-36-16-14-35(15-17-36)50(51,52)53)30(4)41(31(5)44(61)70-38)71-39-24-47(9,67-12)49(64,33(7)69-39)27-55-26-34-18-20-54-21-19-34/h14-21,28-33,37-43,45,55-57,59-60,62-64H,13,22-27H2,1-12H3/t28?,29-,30?,31?,32?,33+,37+,38?,39+,40-,41?,42?,43?,45+,46?,47-,48?,49+/m1/s1.
What are the key properties of 2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane?
2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane has a molecular weight of 1064.27 g/mol, XLogP of 3.86, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]oxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane is sourced from PubChem (CID 175877335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).