[(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-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-methylamino]propanoate

C47H64ClN3O10S — CID 164585920

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-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-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] (2S)-2-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-methylamino]propanoate (PubChem CID 164585920) has the molecular formula C47H64ClN3O10S and a molecular weight of 898.56 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-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-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] (2S)-2-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-methylamino]propanoate
• PubChem CID: 164585920
• Molecular Formula: C47H64ClN3O10S
• Molecular Weight: 898.56 g/mol
• Exact Mass: 897.40
• 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-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-methylamino]propanoate
• SMILES: CCc1ccc(CSC(C)(C)CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)cc1
• InChI: InChI=1S/C47H64ClN3O10S/c1-12-31-16-18-32(19-17-31)27-62-45(5,6)21-20-39(52)50(8)30(4)43(54)60-38-25-40(53)51(9)34-23-33(24-35(57-10)41(34)48)22-28(2)14-13-15-37(58-11)47(56)26-36(59-44(55)49-47)29(3)42-46(38,7)61-42/h13-19,23-24,29-30,36-38,42,56H,12,20-22,25-27H2,1-11H3,(H,49,55)/b15-13+,28-14+/t29-,30+,36+,37-,38+,42+,46+,47+/m1/s1
• InChIKey: GWZKURRPLDCXFZ-KVRYGPBBSA-N
• XLogP: 7.57
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.56
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-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] (2S)-2-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-methylamino]propanoate (CID 164585920) 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-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-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] (2S)-2-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-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] (2S)-2-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-methylamino]propanoate is CCc1ccc(CSC(C)(C)CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)cc1.

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-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The InChIKey is GWZKURRPLDCXFZ-KVRYGPBBSA-N. The full InChI is InChI=1S/C47H64ClN3O10S/c1-12-31-16-18-32(19-17-31)27-62-45(5,6)21-20-39(52)50(8)30(4)43(54)60-38-25-40(53)51(9)34-23-33(24-35(57-10)41(34)48)22-28(2)14-13-15-37(58-11)47(56)26-36(59-44(55)49-47)29(3)42-46(38,7)61-42/h13-19,23-24,29-30,36-38,42,56H,12,20-22,25-27H2,1-11H3,(H,49,55)/b15-13+,28-14+/t29-,30+,36+,37-,38+,42+,46+,47+/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-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-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] (2S)-2-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-methylamino]propanoate has a molecular weight of 898.56 g/mol, XLogP of 7.57, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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-[[4-[(4-ethylphenyl)methylsulfanyl]-4-methylpentanoyl]-methylamino]propanoate is sourced from PubChem (CID 164585920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).