(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one

C45H78FN3O11 — CID 85471198

About (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one

(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one (PubChem CID 85471198) has the molecular formula C45H78FN3O11 and a molecular weight of 856.13 g/mol. Its IUPAC name is (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
• PubChem CID: 85471198
• Molecular Formula: C45H78FN3O11
• Molecular Weight: 856.13 g/mol
• Exact Mass: 855.56
• IUPAC Name: (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CNc3ccccc3F)[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)(C)C[C@@H](C)NC[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C45H78FN3O11/c1-15-34-44(11,53)38(51)25(2)23-47-26(3)21-42(8,9)39(60-41-36(50)33(49(12)13)20-27(4)56-41)28(5)37(29(6)40(52)58-34)59-35-22-43(10,55-14)45(54,30(7)57-35)24-48-32-19-17-16-18-31(32)46/h16-19,25-30,33-39,41,47-48,50-51,53-54H,15,20-24H2,1-14H3/t25-,26+,27+,28-,29+,30-,33-,34+,35+,36+,37+,38+,39+,41-,43-,44+,45+/m0/s1
• InChIKey: OQHBUBFRMIPBLP-ATYAMTLMSA-N
• XLogP: 4.46
• TPSA: 180.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.13
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one (CID 85471198) is (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@](O)(CNc3ccccc3F)[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)(C)C[C@@H](C)NC[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

The InChIKey is OQHBUBFRMIPBLP-ATYAMTLMSA-N. The full InChI is InChI=1S/C45H78FN3O11/c1-15-34-44(11,53)38(51)25(2)23-47-26(3)21-42(8,9)39(60-41-36(50)33(49(12)13)20-27(4)56-41)28(5)37(29(6)40(52)58-34)59-35-22-43(10,55-14)45(54,30(7)57-35)24-48-32-19-17-16-18-31(32)46/h16-19,25-30,33-39,41,47-48,50-51,53-54H,15,20-24H2,1-14H3/t25-,26+,27+,28-,29+,30-,33-,34+,35+,36+,37+,38+,39+,41-,43-,44+,45+/m0/s1.

What are the key properties of (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one?

(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one has a molecular weight of 856.13 g/mol, XLogP of 4.46, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one is sourced from PubChem (CID 85471198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).