[(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate

C81H105ClN8O18 — CID 177107448

About [(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate

[(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate (PubChem CID 177107448) has the molecular formula C81H105ClN8O18 and a molecular weight of 1514.22 g/mol. Its IUPAC name is [(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate
• PubChem CID: 177107448
• Molecular Formula: C81H105ClN8O18
• Molecular Weight: 1514.22 g/mol
• Exact Mass: 1512.72
• IUPAC Name: [(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(=O)N(CCOCCOCCC(=O)OC(C)(C)C)C1CCN(C(=O)CCn3c(CN(C)N(C)C(=O)OCC4c5ccccc5-c5ccccc54)cc4ccccc43)CC1)[C@]1(C)OC1[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2
• InChI: InChI=1S/C81H105ClN8O18/c1-51-21-20-28-67(101-13)81(99)48-66(105-77(97)83-81)52(2)75-80(7,108-75)68(47-72(94)86(10)64-44-54(43-51)45-65(100-12)74(64)82)106-76(96)53(3)85(9)69(91)29-30-71(93)90(38-40-103-42-41-102-39-34-73(95)107-79(4,5)6)56-31-35-88(36-32-56)70(92)33-37-89-57(46-55-22-14-19-27-63(55)89)49-84(8)87(11)78(98)104-50-62-60-25-17-15-23-58(60)59-24-16-18-26-61(59)62/h14-28,44-46,52-53,56,62,66-68,75,99H,29-43,47-50H2,1-13H3,(H,83,97)/b28-20-,51-21-/t52-,53+,66?,67-,68+,75?,80+,81+/m1/s1
• InChIKey: VTBYZHONFRCFTR-NEPZGSLTSA-N
• XLogP: 10.15
• TPSA: 279.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.22
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate?

The IUPAC name of [(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate (CID 177107448) is [(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate.

What is the SMILES notation for [(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate?

The canonical SMILES for [(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(=O)N(CCOCCOCCC(=O)OC(C)(C)C)C1CCN(C(=O)CCn3c(CN(C)N(C)C(=O)OCC4c5ccccc5-c5ccccc54)cc4ccccc43)CC1)[C@]1(C)OC1[C@H](C)C1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.

What is the InChIKey of [(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate?

The InChIKey is VTBYZHONFRCFTR-NEPZGSLTSA-N. The full InChI is InChI=1S/C81H105ClN8O18/c1-51-21-20-28-67(101-13)81(99)48-66(105-77(97)83-81)52(2)75-80(7,108-75)68(47-72(94)86(10)64-44-54(43-51)45-65(100-12)74(64)82)106-76(96)53(3)85(9)69(91)29-30-71(93)90(38-40-103-42-41-102-39-34-73(95)107-79(4,5)6)56-31-35-88(36-32-56)70(92)33-37-89-57(46-55-22-14-19-27-63(55)89)49-84(8)87(11)78(98)104-50-62-60-25-17-15-23-58(60)59-24-16-18-26-61(59)62/h14-28,44-46,52-53,56,62,66-68,75,99H,29-43,47-50H2,1-13H3,(H,83,97)/b28-20-,51-21-/t52-,53+,66?,67-,68+,75?,80+,81+/m1/s1.

What are the key properties of [(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate?

[(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate has a molecular weight of 1514.22 g/mol, XLogP of 10.15, 26 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S,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] (2S)-2-[[4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoyl]-methylamino]propanoate is sourced from PubChem (CID 177107448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).