(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

C40H74F3N3O12 — CID 23376641

About (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

(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 (PubChem CID 23376641) has the molecular formula C40H74F3N3O12 and a molecular weight of 846.03 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 23376641
• Molecular Formula: C40H74F3N3O12
• Molecular Weight: 846.03 g/mol
• Exact Mass: 845.52
• IUPAC Name: (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
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CNCC(F)(F)F)[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@@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C40H74F3N3O12/c1-14-28-38(10,51)32(48)25(6)45-18-21(2)16-36(8,50)33(58-35-30(47)27(46(11)12)15-22(3)54-35)23(4)31(24(5)34(49)56-28)57-29-17-37(9,53-13)39(52,26(7)55-29)19-44-20-40(41,42)43/h21-33,35,44-45,47-48,50-52H,14-20H2,1-13H3/t21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,35+,36+,37-,38-,39-/m1/s1
• InChIKey: NDMDSMMHJFITBH-YWLAEHLISA-N
• XLogP: 2.08
• TPSA: 200.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.03
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CNCC(F)(F)F)[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@@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (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?

The InChIKey is NDMDSMMHJFITBH-YWLAEHLISA-N. The full InChI is InChI=1S/C40H74F3N3O12/c1-14-28-38(10,51)32(48)25(6)45-18-21(2)16-36(8,50)33(58-35-30(47)27(46(11)12)15-22(3)54-35)23(4)31(24(5)34(49)56-28)57-29-17-37(9,53-13)39(52,26(7)55-29)19-44-20-40(41,42)43/h21-33,35,44-45,47-48,50-52H,14-20H2,1-13H3/t21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,35+,36+,37-,38-,39-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 846.03 g/mol, XLogP of 2.08, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 23376641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).