[(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

C58H84ClN5O16S2 — CID 134440532

About [(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

[(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 134440532) has the molecular formula C58H84ClN5O16S2 and a molecular weight of 1206.92 g/mol. Its IUPAC name is [(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 134440532
• Molecular Formula: C58H84ClN5O16S2
• Molecular Weight: 1206.92 g/mol
• Exact Mass: 1205.50
• IUPAC Name: [(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-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(CCOC(C)(C)CCOC(C)(C)CCN3C(=O)CC(SC(C)C)C3=O)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C58H84ClN5O16S2/c1-33(2)82-42-30-48(68)63(52(42)70)21-19-55(6,7)76-23-20-56(8,9)77-24-22-64-47(67)29-41(51(64)69)81-25-18-45(65)61(11)36(5)53(71)79-44-31-46(66)62(12)38-27-37(28-39(74-13)49(38)59)26-34(3)16-15-17-43(75-14)58(73)32-40(78-54(72)60-58)35(4)50-57(44,10)80-50/h15-17,27-28,33,35-36,40-44,50,73H,18-26,29-32H2,1-14H3,(H,60,72)/b17-15+,34-16+/t35-,36-,40+,41?,42?,43-,44+,50+,57+,58+/m1/s1
• InChIKey: WRGCPKHQHBQLFI-OUZMLPNVSA-N
• XLogP: 6.41
• TPSA: 249.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.92
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (CID 134440532) is [(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-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(CCOC(C)(C)CCOC(C)(C)CCN3C(=O)CC(SC(C)C)C3=O)C1=O)[C@]1(C)O[C@H]1[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,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is WRGCPKHQHBQLFI-OUZMLPNVSA-N. The full InChI is InChI=1S/C58H84ClN5O16S2/c1-33(2)82-42-30-48(68)63(52(42)70)21-19-55(6,7)76-23-20-56(8,9)77-24-22-64-47(67)29-41(51(64)69)81-25-18-45(65)61(11)36(5)53(71)79-44-31-46(66)62(12)38-27-37(28-39(74-13)49(38)59)26-34(3)16-15-17-43(75-14)58(73)32-40(78-54(72)60-58)35(4)50-57(44,10)80-50/h15-17,27-28,33,35-36,40-44,50,73H,18-26,29-32H2,1-14H3,(H,60,72)/b17-15+,34-16+/t35-,36-,40+,41?,42?,43-,44+,50+,57+,58+/m1/s1.

What are the key properties of [(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

[(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 1206.92 g/mol, XLogP of 6.41, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,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] (2R)-2-[3-[1-[2-[4-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 134440532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).