[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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

C70H102N4O21 — CID 174167585

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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 174167585) has the molecular formula C70H102N4O21 and a molecular weight of 1335.59 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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: 174167585
• Molecular Formula: C70H102N4O21
• Molecular Weight: 1335.59 g/mol
• Exact Mass: 1334.70
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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)[C@H](CCC(=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)N(C)C
• InChI: InChI=1S/C70H102N4O21/c1-15-67(10,16-2)58(80)46(29-23-24-33-71-51(77)32-34-88-37-38-89-36-35-87-14)72-61(82)47(74(12)13)30-31-52(78)92-56(54(44-25-19-17-20-26-44)73-64(85)95-65(5,6)7)63(84)91-48-40-70(86)60(93-62(83)45-27-21-18-22-28-45)57-68(11,59(81)55(79)53(42(48)3)66(70,8)9)49(76)39-50-69(57,41-90-50)94-43(4)75/h17-22,25-28,46-50,54-57,60,76,79,86H,15-16,23-24,29-41H2,1-14H3,(H,71,77)(H,72,82)(H,73,85)/t46?,47-,48-,49-,50+,54-,55+,56+,57-,60-,68+,69-,70+/m0/s1
• InChIKey: CCDDFCYKKNXPJV-BZPAKDJRSA-N
• XLogP: 5.76
• TPSA: 336.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1335.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	6
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)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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 174167585) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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)[C@H](CCC(=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)N(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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 CCDDFCYKKNXPJV-BZPAKDJRSA-N. The full InChI is InChI=1S/C70H102N4O21/c1-15-67(10,16-2)58(80)46(29-23-24-33-71-51(77)32-34-88-37-38-89-36-35-87-14)72-61(82)47(74(12)13)30-31-52(78)92-56(54(44-25-19-17-20-26-44)73-64(85)95-65(5,6)7)63(84)91-48-40-70(86)60(93-62(83)45-27-21-18-22-28-45)57-68(11,59(81)55(79)53(42(48)3)66(70,8)9)49(76)39-50-69(57,41-90-50)94-43(4)75/h17-22,25-28,46-50,54-57,60,76,79,86H,15-16,23-24,29-41H2,1-14H3,(H,71,77)(H,72,82)(H,73,85)/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)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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 1335.59 g/mol, XLogP of 5.76, 33 rotatable bonds, 6 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)-4-acetyloxy-15-[(2R,3S)-2-[(4S)-4-(dimethylamino)-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-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 174167585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).