[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C54H79NO13 — CID 59070150

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(C)=O)[C@]3(O)C[C@H](OC(=O)[C@H](C)[C@H](C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C54H79NO13/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(58)67-44-43-36(3)39(66-48(60)35(2)37(4)55-49(61)68-50(6,7)8)33-54(63,51(43,9)10)47(65-38(5)56)45-52(11,46(44)59)40(57)32-41-53(45,62)34-64-41/h13-14,16-17,19-20,22-23,25-26,28-29,35,37,39-41,44-45,47,57,62-63H,12,15,18,21,24,27,30-34H2,1-11H3,(H,55,61)/b14-13-,17-16-,20-19-,23-22-,26-25-,29-28-/t35-,37+,39+,40+,41-,44-,45+,47+,52-,53+,54-/m1/s1
InChIKeyKTZKWBJZBADAHS-JWHNEAFXSA-N
MW950.22 g/mol
LogP8.35
Rot. Bonds20

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 59070150) has the molecular formula C54H79NO13 and a molecular weight of 950.22 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID59070150
Molecular FormulaC54H79NO13
Molecular Weight950.22 g/mol
Exact Mass949.56
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(C)=O)[C@]3(O)C[C@H](OC(=O)[C@H](C)[C@H](C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C54H79NO13/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(58)67-44-43-36(3)39(66-48(60)35(2)37(4)55-49(61)68-50(6,7)8)33-54(63,51(43,9)10)47(65-38(5)56)45-52(11,46(44)59)40(57)32-41-53(45,62)34-64-41/h13-14,16-17,19-20,22-23,25-26,28-29,35,37,39-41,44-45,47,57,62-63H,12,15,18,21,24,27,30-34H2,1-11H3,(H,55,61)/b14-13-,17-16-,20-19-,23-22-,26-25-,29-28-/t35-,37+,39+,40+,41-,44-,45+,47+,52-,53+,54-/m1/s1
InChIKeyKTZKWBJZBADAHS-JWHNEAFXSA-N
XLogP8.35
TPSA204.22 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.22
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-15-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;actinium
CID 59083829
[12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59957920
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-acetamido-2-methylbutanoate;actinium
CID 59083833
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(ethoxycarbonylamino)-2-hydroxybutanoate
CID 59058503
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-15-[(2R,3S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-methoxybenzoate
CID 42620114
[12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1,4-dihydroxy-10,14,17,17-tetramethyl-15-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-trimethylsilyloxypropoxy]-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59957918
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate
CID 59083808
[(1S,2S,3R,4S,7R,9S,10S,12R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-docosa-4,7,10,13,16,19-hexaenoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90758693
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoyl]oxyhexanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 42620907
[(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate
CID 140513571
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 18390859
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-fluorobenzoate
CID 12050410

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 59070150) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(C)=O)[C@]3(O)C[C@H](OC(=O)[C@H](C)[C@H](C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(O)CO[C@@H]1C[C@@H]2O.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is KTZKWBJZBADAHS-JWHNEAFXSA-N. The full InChI is InChI=1S/C54H79NO13/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(58)67-44-43-36(3)39(66-48(60)35(2)37(4)55-49(61)68-50(6,7)8)33-54(63,51(43,9)10)47(65-38(5)56)45-52(11,46(44)59)40(57)32-41-53(45,62)34-64-41/h13-14,16-17,19-20,22-23,25-26,28-29,35,37,39-41,44-45,47,57,62-63H,12,15,18,21,24,27,30-34H2,1-11H3,(H,55,61)/b14-13-,17-16-,20-19-,23-22-,26-25-,29-28-/t35-,37+,39+,40+,41-,44-,45+,47+,52-,53+,54-/m1/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 950.22 g/mol, XLogP of 8.35, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 59070150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).