[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate

C61H89ClN4O17 — CID 158269546

About [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 158269546) has the molecular formula C61H89ClN4O17 and a molecular weight of 1185.85 g/mol. Its IUPAC name is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate
• PubChem CID: 158269546
• Molecular Formula: C61H89ClN4O17
• Molecular Weight: 1185.85 g/mol
• Exact Mass: 1184.59
• IUPAC Name: [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCCCNC(=O)CCOCCOCCOCCOCCCC(=O)OCC1[C@H]3CCC#CCC[C@@H]13)[C@@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C61H89ClN4O17/c1-40-18-16-21-50(75-8)61(73)38-49(81-59(72)64-61)41(2)57-60(4,83-57)51(37-54(69)66(6)47-35-43(34-40)36-48(74-7)56(47)62)82-58(71)42(3)65(5)53(68)22-14-11-15-25-63-52(67)24-27-77-29-31-79-33-32-78-30-28-76-26-17-23-55(70)80-39-46-44-19-12-9-10-13-20-45(44)46/h16,18,21,35-36,41-42,44-46,49-51,57,73H,11-15,17,19-20,22-34,37-39H2,1-8H3,(H,63,67)(H,64,72)/b21-16+,40-18+/t41-,42+,44-,45+,46?,49+,50-,51+,57?,60-,61+/m1/s1
• InChIKey: GIVXZLUKHXCZLE-LDPJBJMVSA-N
• XLogP: 6.41
• TPSA: 248.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.85
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate?

The IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate (CID 158269546) is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate.

What is the SMILES notation for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate?

The canonical SMILES for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCCCNC(=O)CCOCCOCCOCCOCCCC(=O)OCC1[C@H]3CCC#CCC[C@@H]13)[C@@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate?

The InChIKey is GIVXZLUKHXCZLE-LDPJBJMVSA-N. The full InChI is InChI=1S/C61H89ClN4O17/c1-40-18-16-21-50(75-8)61(73)38-49(81-59(72)64-61)41(2)57-60(4,83-57)51(37-54(69)66(6)47-35-43(34-40)36-48(74-7)56(47)62)82-58(71)42(3)65(5)53(68)22-14-11-15-25-63-52(67)24-27-77-29-31-79-33-32-78-30-28-76-26-17-23-55(70)80-39-46-44-19-12-9-10-13-20-45(44)46/h16,18,21,35-36,41-42,44-46,49-51,57,73H,11-15,17,19-20,22-34,37-39H2,1-8H3,(H,63,67)(H,64,72)/b21-16+,40-18+/t41-,42+,44-,45+,46?,49+,50-,51+,57?,60-,61+/m1/s1.

What are the key properties of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate?

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 1185.85 g/mol, XLogP of 6.41, 29 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[3-[[6-[[(2S)-1-[[(1S,2R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 158269546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).