[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate

C43H59ClN4O12 — CID 90244153

About [(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate

[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate (PubChem CID 90244153) has the molecular formula C43H59ClN4O12 and a molecular weight of 859.41 g/mol. Its IUPAC name is [(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate
• PubChem CID: 90244153
• Molecular Formula: C43H59ClN4O12
• Molecular Weight: 859.41 g/mol
• Exact Mass: 858.38
• IUPAC Name: [(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate
• SMILES: C/C1=C\C=C\[C@@H](CO)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCCCCN2C(=O)CC(C)C2=O)CC(=O)N(C)c2cc(cc(CO)c2Cl)C1
• InChI: InChI=1S/C43H59ClN4O12/c1-24-12-11-13-30(23-50)43(57)21-32(58-41(56)45-43)26(3)38-42(5,60-38)33(20-35(52)47(7)31-19-28(16-24)18-29(22-49)37(31)44)59-40(55)27(4)46(6)34(51)14-9-8-10-15-48-36(53)17-25(2)39(48)54/h11-13,18-19,25-27,30,32-33,38,49-50,57H,8-10,14-17,20-23H2,1-7H3,(H,45,56)/b13-11+,24-12+/t25?,26-,27+,30+,32+,33+,38?,42+,43+/m1/s1
• InChIKey: MIFGXQJMBXIFEA-AKGVLMJZSA-N
• XLogP: 3.55
• TPSA: 215.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.41
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate?

The IUPAC name of [(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate (CID 90244153) is [(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate.

What is the SMILES notation for [(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate?

The canonical SMILES for [(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate is C/C1=C\C=C\[C@@H](CO)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@@]2(C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCCCCN2C(=O)CC(C)C2=O)CC(=O)N(C)c2cc(cc(CO)c2Cl)C1.

What is the InChIKey of [(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate?

The InChIKey is MIFGXQJMBXIFEA-AKGVLMJZSA-N. The full InChI is InChI=1S/C43H59ClN4O12/c1-24-12-11-13-30(23-50)43(57)21-32(58-41(56)45-43)26(3)38-42(5,60-38)33(20-35(52)47(7)31-19-28(16-24)18-29(22-49)37(31)44)59-40(55)27(4)46(6)34(51)14-9-8-10-15-48-36(53)17-25(2)39(48)54/h11-13,18-19,25-27,30,32-33,38,49-50,57H,8-10,14-17,20-23H2,1-7H3,(H,45,56)/b13-11+,24-12+/t25?,26-,27+,30+,32+,33+,38?,42+,43+/m1/s1.

What are the key properties of [(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate?

[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate has a molecular weight of 859.41 g/mol, XLogP of 3.55, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate is sourced from PubChem (CID 90244153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).