[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C70H100N4O22 — CID 174167663

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 174167663) has the molecular formula C70H100N4O22 and a molecular weight of 1349.58 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 174167663
• Molecular Formula: C70H100N4O22
• Molecular Weight: 1349.58 g/mol
• Exact Mass: 1348.68
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCC(C)(CC)C(=O)C(CCCCNC(=O)CCOCCOCCOC)NC(=O)CC[C@H](NC(C)=O)C(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C70H100N4O22/c1-14-67(11,15-2)58(81)46(28-22-23-32-71-51(78)31-33-89-36-37-90-35-34-88-13)73-52(79)30-29-47(72-42(4)75)62(84)93-56(54(44-24-18-16-19-25-44)74-64(86)96-65(6,7)8)63(85)92-48-39-70(87)60(94-61(83)45-26-20-17-21-27-45)57-68(12,59(82)55(80)53(41(48)3)66(70,9)10)49(77)38-50-69(57,40-91-50)95-43(5)76/h16-21,24-27,46-50,54-57,60,77,80,87H,14-15,22-23,28-40H2,1-13H3,(H,71,78)(H,72,75)(H,73,79)(H,74,86)/t46?,47-,48-,49-,50+,54-,55+,56+,57-,60-,68+,69-,70+/m0/s1
• InChIKey: CSXCTIKJJNSLQC-BZPAKDJRSA-N
• XLogP: 5.33
• TPSA: 362.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1349.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 174167663) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCC(C)(CC)C(=O)C(CCCCNC(=O)CCOCCOCCOC)NC(=O)CC[C@H](NC(C)=O)C(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is CSXCTIKJJNSLQC-BZPAKDJRSA-N. The full InChI is InChI=1S/C70H100N4O22/c1-14-67(11,15-2)58(81)46(28-22-23-32-71-51(78)31-33-89-36-37-90-35-34-88-13)73-52(79)30-29-47(72-42(4)75)62(84)93-56(54(44-24-18-16-19-25-44)74-64(86)96-65(6,7)8)63(85)92-48-39-70(87)60(94-61(83)45-26-20-17-21-27-45)57-68(12,59(82)55(80)53(41(48)3)66(70,9)10)49(77)38-50-69(57,40-91-50)95-43(5)76/h16-21,24-27,46-50,54-57,60,77,80,87H,14-15,22-23,28-40H2,1-13H3,(H,71,78)(H,72,75)(H,73,79)(H,74,86)/t46?,47-,48-,49-,50+,54-,55+,56+,57-,60-,68+,69-,70+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1349.58 g/mol, XLogP of 5.33, 33 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[(2S)-2-acetamido-5-[[7-ethyl-1-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-7-methyl-6-oxononan-5-yl]amino]-5-oxopentanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 174167663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).