(2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide

C45H74F3N3O12S — CID 159103731

About (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide

(2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide (PubChem CID 159103731) has the molecular formula C45H74F3N3O12S and a molecular weight of 938.16 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide
• PubChem CID: 159103731
• Molecular Formula: C45H74F3N3O12S
• Molecular Weight: 938.16 g/mol
• Exact Mass: 937.49
• IUPAC Name: (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=S)Nc2cccc(C(F)(F)F)c2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C45H74F3N3O12S/c1-14-32-44(10,57)36(53)27(6)51(41(64)49-30-17-15-16-29(19-30)45(46,47)48)22-23(2)20-42(8,56)38(63-40-34(52)31(50(11)12)18-24(3)59-40)25(4)35(26(5)39(55)61-32)62-33-21-43(9,58-13)37(54)28(7)60-33/h15-17,19,23-28,31-38,40,52-54,56-57H,14,18,20-22H2,1-13H3,(H,49,64)/t23-,24-,25+,26-,27-,28+,31+,32-,33+,34-,35+,36-,37+,38-,40+,42-,43-,44-/m1/s1
• InChIKey: LRIDWBIJRXUSRT-MQKWOJTJSA-N
• XLogP: 4.69
• TPSA: 192.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.16
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide?

The IUPAC name of (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide (CID 159103731) is (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=S)Nc2cccc(C(F)(F)F)c2)[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)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide?

The InChIKey is LRIDWBIJRXUSRT-MQKWOJTJSA-N. The full InChI is InChI=1S/C45H74F3N3O12S/c1-14-32-44(10,57)36(53)27(6)51(41(64)49-30-17-15-16-29(19-30)45(46,47)48)22-23(2)20-42(8,56)38(63-40-34(52)31(50(11)12)18-24(3)59-40)25(4)35(26(5)39(55)61-32)62-33-21-43(9,58-13)37(54)28(7)60-33/h15-17,19,23-28,31-38,40,52-54,56-57H,14,18,20-22H2,1-13H3,(H,49,64)/t23-,24-,25+,26-,27-,28+,31+,32-,33+,34-,35+,36-,37+,38-,40+,42-,43-,44-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide?

(2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide has a molecular weight of 938.16 g/mol, XLogP of 4.69, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,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,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-N-[3-(trifluoromethyl)phenyl]-1-oxa-6-azacyclopentadecane-6-carbothioamide is sourced from PubChem (CID 159103731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).