[(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate

C46H60ClN5O14S2 — CID 169279938

About [(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate

[(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate (PubChem CID 169279938) has the molecular formula C46H60ClN5O14S2 and a molecular weight of 1006.59 g/mol. Its IUPAC name is [(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
• PubChem CID: 169279938
• Molecular Formula: C46H60ClN5O14S2
• Molecular Weight: 1006.59 g/mol
• Exact Mass: 1005.33
• IUPAC Name: [(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCN3C(=O)CC(SC)C3=O)C1=O)[C@]1(C)OC1C(C)C1C[C@@](O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C46H60ClN5O14S2/c1-24-11-10-12-33(63-8)46(61)23-30(64-44(60)48-46)25(2)40-45(4,66-40)34(22-36(54)50(6)28-18-27(17-24)19-29(62-7)39(28)47)65-43(59)26(3)49(5)35(53)13-16-68-32-21-38(56)52(42(32)58)15-14-51-37(55)20-31(67-9)41(51)57/h10-12,18-19,25-26,30-34,40,61H,13-17,20-23H2,1-9H3,(H,48,60)/b12-10+,24-11+/t25?,26-,30?,31?,32?,33?,34?,40?,45-,46-/m0/s1
• InChIKey: FTOMKDWYKFIETR-BZBHQVEDSA-N
• XLogP: 3.26
• TPSA: 231.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.59
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 [(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

The IUPAC name of [(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate (CID 169279938) is [(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate.

What is the SMILES notation for [(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

The canonical SMILES for [(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCN3C(=O)CC(SC)C3=O)C1=O)[C@]1(C)OC1C(C)C1C[C@@](O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

The InChIKey is FTOMKDWYKFIETR-BZBHQVEDSA-N. The full InChI is InChI=1S/C46H60ClN5O14S2/c1-24-11-10-12-33(63-8)46(61)23-30(64-44(60)48-46)25(2)40-45(4,66-40)34(22-36(54)50(6)28-18-27(17-24)19-29(62-7)39(28)47)65-43(59)26(3)49(5)35(53)13-16-68-32-21-38(56)52(42(32)58)15-14-51-37(55)20-31(67-9)41(51)57/h10-12,18-19,25-26,30-34,40,61H,13-17,20-23H2,1-9H3,(H,48,60)/b12-10+,24-11+/t25?,26-,30?,31?,32?,33?,34?,40?,45-,46-/m0/s1.

What are the key properties of [(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate?

[(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate has a molecular weight of 1006.59 g/mol, XLogP of 3.26, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,16E,18E,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-[methyl-[3-[1-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 169279938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).