[(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

C56H83ClN8O20S — CID 137470177

About [(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

[(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 137470177) has the molecular formula C56H83ClN8O20S and a molecular weight of 1255.84 g/mol. Its IUPAC name is [(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 137470177
• Molecular Formula: C56H83ClN8O20S
• Molecular Weight: 1255.84 g/mol
• Exact Mass: 1254.51
• IUPAC Name: [(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSC1CC(=O)N(CCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CON)C1=O)[C@@]1(C)O[C@@H]1C(C)[C@@H]1OC(=O)N[C@@](O)(C1C)[C@@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C56H83ClN8O20S/c1-33-11-10-12-41(77-9)56(75)35(3)50(84-54(74)62-56)34(2)51-55(5,85-51)42(29-47(70)64(7)38-26-37(25-33)27-39(76-8)49(38)57)83-53(73)36(4)63(6)46(69)13-24-86-40-28-48(71)65(52(40)72)17-14-59-43(66)30-80-22-20-78-18-15-60-44(67)31-81-23-21-79-19-16-61-45(68)32-82-58/h10-12,26-27,34-36,40-42,50-51,75H,13-25,28-32,58H2,1-9H3,(H,59,66)(H,60,67)(H,61,68)(H,62,74)/b12-10+,33-11+/t34?,35?,36-,40?,41+,42-,50+,51-,55-,56-/m1/s1
• InChIKey: KDVNYQDMYUYRLP-PRZYBXRQSA-N
• XLogP: 0.32
• TPSA: 353.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.84
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (CID 137470177) is [(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSC1CC(=O)N(CCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CON)C1=O)[C@@]1(C)O[C@@H]1C(C)[C@@H]1OC(=O)N[C@@](O)(C1C)[C@@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is KDVNYQDMYUYRLP-PRZYBXRQSA-N. The full InChI is InChI=1S/C56H83ClN8O20S/c1-33-11-10-12-41(77-9)56(75)35(3)50(84-54(74)62-56)34(2)51-55(5,85-51)42(29-47(70)64(7)38-26-37(25-33)27-39(76-8)49(38)57)83-53(73)36(4)63(6)46(69)13-24-86-40-28-48(71)65(52(40)72)17-14-59-43(66)30-80-22-20-78-18-15-60-44(67)31-81-23-21-79-19-16-61-45(68)32-82-58/h10-12,26-27,34-36,40-42,50-51,75H,13-25,28-32,58H2,1-9H3,(H,59,66)(H,60,67)(H,61,68)(H,62,74)/b12-10+,33-11+/t34?,35?,36-,40?,41+,42-,50+,51-,55-,56-/m1/s1.

What are the key properties of [(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

[(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 1255.84 g/mol, XLogP of 0.32, 30 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5R,6R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16,25-pentamethyl-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] (2R)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 137470177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).