[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate

C41H58ClN3O10S2 — CID 155476511

About [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate

[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate (PubChem CID 155476511) has the molecular formula C41H58ClN3O10S2 and a molecular weight of 852.51 g/mol. Its IUPAC name is [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate
• PubChem CID: 155476511
• Molecular Formula: C41H58ClN3O10S2
• Molecular Weight: 852.51 g/mol
• Exact Mass: 851.33
• IUPAC Name: [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(=O)C(C)(C)C)[C@@]1(C)C[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/C41H58ClN3O10S2/c1-23-13-12-14-31(53-11)41(51)22-30(54-38(50)43-41)24(2)27-21-40(27,7)32(20-34(47)45(9)28-18-26(17-23)19-29(52-10)35(28)42)55-36(48)25(3)44(8)33(46)15-16-56-57-37(49)39(4,5)6/h12-14,18-19,24-25,27,30-32,51H,15-17,20-22H2,1-11H3,(H,43,50)/b14-12+,23-13+/t24-,25-,27-,30-,31+,32-,40-,41-/m0/s1
• InChIKey: KLIQIUFZFKVZLM-OBVANNOKSA-N
• XLogP: 6.73
• TPSA: 161.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.51
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate (CID 155476511) is [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(=O)C(C)(C)C)[C@@]1(C)C[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,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate?

The InChIKey is KLIQIUFZFKVZLM-OBVANNOKSA-N. The full InChI is InChI=1S/C41H58ClN3O10S2/c1-23-13-12-14-31(53-11)41(51)22-30(54-38(50)43-41)24(2)27-21-40(27,7)32(20-34(47)45(9)28-18-26(17-23)19-29(52-10)35(28)42)55-36(48)25(3)44(8)33(46)15-16-56-57-37(49)39(4,5)6/h12-14,18-19,24-25,27,30-32,51H,15-17,20-22H2,1-11H3,(H,43,50)/b14-12+,23-13+/t24-,25-,27-,30-,31+,32-,40-,41-/m0/s1.

What are the key properties of [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate?

[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate has a molecular weight of 852.51 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2,2-dimethylpropanoyldisulfanyl)propanoyl-methylamino]propanoate is sourced from PubChem (CID 155476511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).