[(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

C37H50ClN3O9S — CID 144635026

About [(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate

[(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (PubChem CID 144635026) has the molecular formula C37H50ClN3O9S and a molecular weight of 748.34 g/mol. Its IUPAC name is [(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
• PubChem CID: 144635026
• Molecular Formula: C37H50ClN3O9S
• Molecular Weight: 748.34 g/mol
• Exact Mass: 747.30
• IUPAC Name: [(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)C1(C)C3C[C@]31C(C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2
• InChI: InChI=1S/C37H50ClN3O9S/c1-20-10-9-11-28(48-8)37(46)18-26(49-34(45)39-37)21(2)36-19-27(36)35(36,4)29(50-33(44)22(3)40(5)30(42)12-13-51)17-31(43)41(6)24-15-23(14-20)16-25(47-7)32(24)38/h9-11,15-16,21-22,26-29,46,51H,12-14,17-19H2,1-8H3,(H,39,45)/b11-9-,20-10+/t21?,22-,26-,27?,28+,29-,35?,36-,37-/m0/s1
• InChIKey: DCBJEMCBVJECGH-FICHUQCFSA-N
• XLogP: 4.70
• TPSA: 143.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.34
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The IUPAC name of [(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate (CID 144635026) is [(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

What is the SMILES notation for [(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The canonical SMILES for [(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)C1(C)C3C[C@]31C(C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2.

What is the InChIKey of [(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The InChIKey is DCBJEMCBVJECGH-FICHUQCFSA-N. The full InChI is InChI=1S/C37H50ClN3O9S/c1-20-10-9-11-28(48-8)37(46)18-26(49-34(45)39-37)21(2)36-19-27(36)35(36,4)29(50-33(44)22(3)40(5)30(42)12-13-51)17-31(43)41(6)24-15-23(14-20)16-25(47-7)32(24)38/h9-11,15-16,21-22,26-29,46,51H,12-14,17-19H2,1-8H3,(H,39,45)/b11-9-,20-10+/t21?,22-,26-,27?,28+,29-,35?,36-,37-/m0/s1.

What are the key properties of [(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

[(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate has a molecular weight of 748.34 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,7S,17E,19E,21R,22S)-12-chloro-22-hydroxy-13,21-dimethoxy-2,6,10,17-tetramethyl-9,24-dioxo-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaen-7-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate is sourced from PubChem (CID 144635026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).