3,4,10-trihydroxy-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

C33H54F3N3O10S — CID 175877225

IUPAC3,4,10-trihydroxy-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
SMILESCC1CNC(C)C(O)C(C)(O)COC(=O)C(C)CC(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)C1
InChIInChI=1S/C33H54F3N3O10S/c1-18-15-31(6,43)28(19(2)13-20(3)29(42)47-17-32(7,44)27(41)22(5)37-16-18)49-30-26(40)25(14-21(4)48-30)39(8)50(45,46)38-24-11-9-23(10-12-24)33(34,35)36/h9-12,18-22,25-28,30,37-38,40-41,43-44H,13-17H2,1-8H3/t18?,19?,20?,21-,22?,25+,26-,27?,28?,30+,31?,32?/m1/s1
InChIKeyKLLNIFKGPPYHHJ-IDAXYKFRSA-N
MW741.87 g/mol
LogP2.63
Rot. Bonds6

About 3,4,10-trihydroxy-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

3,4,10-trihydroxy-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 175877225) has the molecular formula C33H54F3N3O10S and a molecular weight of 741.87 g/mol. Its IUPAC name is 3,4,10-trihydroxy-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 Name3,4,10-trihydroxy-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 CID175877225
Molecular FormulaC33H54F3N3O10S
Molecular Weight741.87 g/mol
Exact Mass741.35
IUPAC Name3,4,10-trihydroxy-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
SMILESCC1CNC(C)C(O)C(C)(O)COC(=O)C(C)CC(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)C1
InChIInChI=1S/C33H54F3N3O10S/c1-18-15-31(6,43)28(19(2)13-20(3)29(42)47-17-32(7,44)27(41)22(5)37-16-18)49-30-26(40)25(14-21(4)48-30)39(8)50(45,46)38-24-11-9-23(10-12-24)33(34,35)36/h9-12,18-22,25-28,30,37-38,40-41,43-44H,13-17H2,1-8H3/t18?,19?,20?,21-,22?,25+,26-,27?,28?,30+,31?,32?/m1/s1
InChIKeyKLLNIFKGPPYHHJ-IDAXYKFRSA-N
XLogP2.63
TPSA187.12 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.87
LogP ≤ 52.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 3,4,10-trihydroxy-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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Related Compounds

2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-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 171573426
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
1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6S)-5-(chloromethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 162467203
cis-(3R,11S)-11-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 70858376
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 90836055
N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-13-[(2R,4R,5S,6S)-5-ethyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmethanesulfonamide
CID 170255914
(2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[[(4-fluorophenyl)methylamino]methyl]-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71488228
(2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(4-bromo-2-fluoroanilino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71488020
cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one
CID 144781798
(2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71488180
(2S,3S,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[(2,2,2-trifluoroethylamino)methyl]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23376641
(2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[[(4-chlorophenyl)methylamino]methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71488182

Frequently Asked Questions

What is the IUPAC name of 3,4,10-trihydroxy-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 3,4,10-trihydroxy-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 175877225) is 3,4,10-trihydroxy-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 3,4,10-trihydroxy-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 3,4,10-trihydroxy-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 CC1CNC(C)C(O)C(C)(O)COC(=O)C(C)CC(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)C1.
What is the InChIKey of 3,4,10-trihydroxy-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 KLLNIFKGPPYHHJ-IDAXYKFRSA-N. The full InChI is InChI=1S/C33H54F3N3O10S/c1-18-15-31(6,43)28(19(2)13-20(3)29(42)47-17-32(7,44)27(41)22(5)37-16-18)49-30-26(40)25(14-21(4)48-30)39(8)50(45,46)38-24-11-9-23(10-12-24)33(34,35)36/h9-12,18-22,25-28,30,37-38,40-41,43-44H,13-17H2,1-8H3/t18?,19?,20?,21-,22?,25+,26-,27?,28?,30+,31?,32?/m1/s1.
What are the key properties of 3,4,10-trihydroxy-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?
3,4,10-trihydroxy-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 741.87 g/mol, XLogP of 2.63, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,10-trihydroxy-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 175877225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).