[(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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate

C55H78ClN5O14S — CID 164585924

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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate (PubChem CID 164585924) has the molecular formula C55H78ClN5O14S and a molecular weight of 1100.77 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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate
• PubChem CID: 164585924
• Molecular Formula: C55H78ClN5O14S
• Molecular Weight: 1100.77 g/mol
• Exact Mass: 1099.50
• 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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCCCCCCCN3C(=O)CC(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/C55H78ClN5O14S/c1-32-19-18-20-41(72-11)55(70)31-39(73-52(69)57-55)34(3)48-54(7,75-48)42(30-44(63)59(9)37-27-36(25-32)28-38(71-10)47(37)56)74-51(68)35(4)58(8)43(62)21-22-53(5,6)76-40-29-46(65)61(50(40)67)24-17-15-13-12-14-16-23-60-45(64)26-33(2)49(60)66/h18-20,27-28,33-35,39-42,48,70H,12-17,21-26,29-31H2,1-11H3,(H,57,69)/b20-18+,32-19+/t33?,34-,35+,39+,40?,41-,42+,48+,54+,55+/m1/s1
• InChIKey: NXOMVTWYGABWEN-SKRNMTJGSA-N
• XLogP: 6.67
• TPSA: 231.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.77
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate (CID 164585924) 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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCCCCCCCN3C(=O)CC(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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate?

The InChIKey is NXOMVTWYGABWEN-SKRNMTJGSA-N. The full InChI is InChI=1S/C55H78ClN5O14S/c1-32-19-18-20-41(72-11)55(70)31-39(73-52(69)57-55)34(3)48-54(7,75-48)42(30-44(63)59(9)37-27-36(25-32)28-38(71-10)47(37)56)74-51(68)35(4)58(8)43(62)21-22-53(5,6)76-40-29-46(65)61(50(40)67)24-17-15-13-12-14-16-23-60-45(64)26-33(2)49(60)66/h18-20,27-28,33-35,39-42,48,70H,12-17,21-26,29-31H2,1-11H3,(H,57,69)/b20-18+,32-19+/t33?,34-,35+,39+,40?,41-,42+,48+,54+,55+/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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate has a molecular weight of 1100.77 g/mol, XLogP of 6.67, 19 rotatable bonds, 2 hydrogen bond donors, and 15 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] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate is sourced from PubChem (CID 164585924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).