(4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide

C54H91N3O11 — CID 53472478

About (4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide

(4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 53472478) has the molecular formula C54H91N3O11 and a molecular weight of 958.33 g/mol. Its IUPAC name is (4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: (4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 53472478
• Molecular Formula: C54H91N3O11
• Molecular Weight: 958.33 g/mol
• Exact Mass: 957.67
• IUPAC Name: (4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
• SMILES: CC/C=C\C/C=C/C/C=C\C/C=C\C/C=C\C/C=C/CCC(=O)N[C@@H](C)C(=O)N1C[C@H](C)C[C@@](C)(O)[C@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C
• InChI: InChI=1S/C54H91N3O11/c1-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-45(58)55-41(7)50(62)57-36-37(3)35-53(9,64)49(68-52-47(60)43(56(11)12)34-38(4)66-52)39(5)46(59)40(6)51(63)67-44(14-2)54(10,65)48(61)42(57)8/h15-16,18-19,21-22,24-25,27-28,30-31,37-44,46-49,52,59-61,64-65H,13-14,17,20,23,26,29,32-36H2,1-12H3,(H,55,58)/b16-15-,19-18+,22-21-,25-24-,28-27-,31-30+/t37-,38-,39+,40-,41+,42-,43+,44-,46+,47-,48-,49-,52?,53-,54-/m1/s1
• InChIKey: XSSATLHSQIDAPF-INPISGCBSA-N
• XLogP: 6.85
• TPSA: 198.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	958.33
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of (4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide (CID 53472478) is (4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for (4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for (4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C/C/C=C\C/C=C\C/C=C\C/C=C/CCC(=O)N[C@@H](C)C(=O)N1C[C@H](C)C[C@@](C)(O)[C@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C.

What is the InChIKey of (4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is XSSATLHSQIDAPF-INPISGCBSA-N. The full InChI is InChI=1S/C54H91N3O11/c1-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-45(58)55-41(7)50(62)57-36-37(3)35-53(9,64)49(68-52-47(60)43(56(11)12)34-38(4)66-52)39(5)46(59)40(6)51(63)67-44(14-2)54(10,65)48(61)42(57)8/h15-16,18-19,21-22,24-25,27-28,30-31,37-44,46-49,52,59-61,64-65H,13-14,17,20,23,26,29,32-36H2,1-12H3,(H,55,58)/b16-15-,19-18+,22-21-,25-24-,28-27-,31-30+/t37-,38-,39+,40-,41+,42-,43+,44-,46+,47-,48-,49-,52?,53-,54-/m1/s1.

What are the key properties of (4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

(4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 958.33 g/mol, XLogP of 6.85, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,7Z,10Z,13Z,16E,19Z)-N-[(2S)-1-[(2R,3S,4R,5R,8R,10R,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-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 53472478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).