(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide

C54H93N3O10 — CID 89406933

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@H]2O[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
InChIInChI=1S/C54H93N3O10/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-46(58)55-34-32-35-57-38-39(3)37-53(8,63)50(67-52-48(60)44(56(10)11)36-40(4)65-52)41(5)47(59)42(6)51(62)66-45(13-2)54(9,64)49(61)43(57)7/h14-15,17-18,20-21,23-24,26-27,29-30,39-45,47-50,52,59-61,63-64H,12-13,16,19,22,25,28,31-38H2,1-11H3,(H,55,58)/b15-14-,18-17-,21-20-,24-23-,27-26-,30-29-/t39-,40-,41+,42-,43-,44+,45-,47+,48-,49-,50-,52-,53-,54-/m1/s1
InChIKeyDTFTZLRPXGPJJK-IGYFGXELSA-N
MW944.35 g/mol
LogP7.33
Rot. Bonds22

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 89406933) has the molecular formula C54H93N3O10 and a molecular weight of 944.35 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID89406933
Molecular FormulaC54H93N3O10
Molecular Weight944.35 g/mol
Exact Mass943.69
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@H]2O[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
InChIInChI=1S/C54H93N3O10/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-46(58)55-34-32-35-57-38-39(3)37-53(8,63)50(67-52-48(60)44(56(10)11)36-40(4)65-52)41(5)47(59)42(6)51(62)66-45(13-2)54(9,64)49(61)43(57)7/h14-15,17-18,20-21,23-24,26-27,29-30,39-45,47-50,52,59-61,63-64H,12-13,16,19,22,25,28,31-38H2,1-11H3,(H,55,58)/b15-14-,18-17-,21-20-,24-23-,27-26-,30-29-/t39-,40-,41+,42-,43-,44+,45-,47+,48-,49-,50-,52-,53-,54-/m1/s1
InChIKeyDTFTZLRPXGPJJK-IGYFGXELSA-N
XLogP7.33
TPSA181.49 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500944.35
LogP ≤ 57.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide with MolForge

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Related Compounds

(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
N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide
CID 67413030
(5Z,8Z,11Z,14Z,17Z)-N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylicosa-5,8,11,14,17-pentaenamide
CID 67414855
N-[3-[(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-1-oxa-6-azacyclopentadec-6-yl]propyl]octanamide
CID 51050023
(2R)-N-[3-[(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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 58699827
N-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]octanamide
CID 51050440
11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 175690854
N-[3-[(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-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenylpropanamide;formic acid
CID 25018864
(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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-3-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
CID 25017854
1-cyclopropyl-3-[3-[(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-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea
CID 53324996
1-[3-(diethylamino)propyl]-3-[3-[(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-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea
CID 53319726
1-benzhydryl-3-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]thiourea
CID 89250668

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide (CID 89406933) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]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)NCCCN1C[C@H](C)C[C@@](C)(O)[C@H](O[C@H]2O[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 (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is DTFTZLRPXGPJJK-IGYFGXELSA-N. The full InChI is InChI=1S/C54H93N3O10/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-46(58)55-34-32-35-57-38-39(3)37-53(8,63)50(67-52-48(60)44(56(10)11)36-40(4)65-52)41(5)47(59)42(6)51(62)66-45(13-2)54(9,64)49(61)43(57)7/h14-15,17-18,20-21,23-24,26-27,29-30,39-45,47-50,52,59-61,63-64H,12-13,16,19,22,25,28,31-38H2,1-11H3,(H,55,58)/b15-14-,18-17-,21-20-,24-23-,27-26-,30-29-/t39-,40-,41+,42-,43-,44+,45-,47+,48-,49-,50-,52-,53-,54-/m1/s1.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 944.35 g/mol, XLogP of 7.33, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2R,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]propyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 89406933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).