[(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate

C113H138Cl2N12O32 — CID 158887662

About [(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate

[(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate (PubChem CID 158887662) has the molecular formula C113H138Cl2N12O32 and a molecular weight of 2247.30 g/mol. Its IUPAC name is [(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate.

Molecular Properties

• Compound Name: [(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate
• PubChem CID: 158887662
• Molecular Formula: C113H138Cl2N12O32
• Molecular Weight: 2247.30 g/mol
• Exact Mass: 2244.89
• IUPAC Name: [(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate
• SMILES: CC(=O)CONC(=O)OCC1c2ccccc2-c2ccccc21.COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CNC(=O)CCC(=O)CN)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CNC(=O)CCC(=O)CNC(=O)CONC(=O)OCC1c3ccccc3-c3ccccc31)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C\C=C(\C)C2
• InChI: InChI=1S/C56H67ClN6O16.C39H54ClN5O12.C18H17NO4/c1-31-14-13-19-44(74-8)56(72)26-43(77-53(70)60-56)32(2)51-55(4,79-51)45(25-48(67)63(6)41-23-34(22-31)24-42(73-7)50(41)57)78-52(69)33(3)62(5)49(68)28-59-46(65)21-20-35(64)27-58-47(66)30-76-61-54(71)75-29-40-38-17-11-9-15-36(38)37-16-10-12-18-39(37)40;1-21-10-9-11-29(54-8)39(52)18-28(55-37(51)43-39)22(2)35-38(4,57-35)30(17-32(48)45(6)26-15-24(14-21)16-27(53-7)34(26)40)56-36(50)23(3)44(5)33(49)20-42-31(47)13-12-25(46)19-41;1-12(20)10-23-19-18(21)22-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h9-19,23-24,32-33,40,43-45,51,72H,20-22,25-30H2,1-8H3,(H,58,66)(H,59,65)(H,60,70)(H,61,71);9-11,15-16,22-23,28-30,35,52H,12-14,17-20,41H2,1-8H3,(H,42,47)(H,43,51);2-9,17H,10-11H2,1H3,(H,19,21)/b19-13-,31-14-;11-9+,21-10+
• InChIKey: JDVIGBPSJHFDGS-UTUUYDPESA-N
• XLogP: 9.55
• TPSA: 572.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2247.30
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate?

The IUPAC name of [(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate (CID 158887662) is [(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate.

What is the SMILES notation for [(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate?

The canonical SMILES for [(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate is CC(=O)CONC(=O)OCC1c2ccccc2-c2ccccc21.COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CNC(=O)CCC(=O)CN)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CNC(=O)CCC(=O)CNC(=O)CONC(=O)OCC1c3ccccc3-c3ccccc31)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C\C=C(\C)C2.

What is the InChIKey of [(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate?

The InChIKey is JDVIGBPSJHFDGS-UTUUYDPESA-N. The full InChI is InChI=1S/C56H67ClN6O16.C39H54ClN5O12.C18H17NO4/c1-31-14-13-19-44(74-8)56(72)26-43(77-53(70)60-56)32(2)51-55(4,79-51)45(25-48(67)63(6)41-23-34(22-31)24-42(73-7)50(41)57)78-52(69)33(3)62(5)49(68)28-59-46(65)21-20-35(64)27-58-47(66)30-76-61-54(71)75-29-40-38-17-11-9-15-36(38)37-16-10-12-18-39(37)40;1-21-10-9-11-29(54-8)39(52)18-28(55-37(51)43-39)22(2)35-38(4,57-35)30(17-32(48)45(6)26-15-24(14-21)16-27(53-7)34(26)40)56-36(50)23(3)44(5)33(49)20-42-31(47)13-12-25(46)19-41;1-12(20)10-23-19-18(21)22-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h9-19,23-24,32-33,40,43-45,51,72H,20-22,25-30H2,1-8H3,(H,58,66)(H,59,65)(H,60,70)(H,61,71);9-11,15-16,22-23,28-30,35,52H,12-14,17-20,41H2,1-8H3,(H,42,47)(H,43,51);2-9,17H,10-11H2,1H3,(H,19,21)/b19-13-,31-14-;11-9+,21-10+;.

What are the key properties of [(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate?

[(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate has a molecular weight of 2247.30 g/mol, XLogP of 9.55, 33 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-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] 2-[[2-[(5-amino-4-oxopentanoyl)amino]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-[[2-[[5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]amino]-4-oxopentanoyl]amino]acetyl]-methylamino]propanoate;9H-fluoren-9-ylmethyl N-(2-oxopropoxy)carbamate is sourced from PubChem (CID 158887662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).