[(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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate

C44H61ClN4O12S — CID 158374175

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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 158374175) has the molecular formula C44H61ClN4O12S and a molecular weight of 905.51 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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 158374175
• Molecular Formula: C44H61ClN4O12S
• Molecular Weight: 905.51 g/mol
• Exact Mass: 904.37
• 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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSCC(=O)N1CCC(C(C)=O)CC1)[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/C44H61ClN4O12S/c1-25-11-10-12-34(58-9)44(56)23-33(59-42(55)46-44)26(2)40-43(5,61-40)35(22-37(52)48(7)31-20-29(19-25)21-32(57-8)39(31)45)60-41(54)27(3)47(6)36(51)15-18-62-24-38(53)49-16-13-30(14-17-49)28(4)50/h10-12,20-21,26-27,30,33-35,40,56H,13-19,22-24H2,1-9H3,(H,46,55)/b12-10+,25-11+/t26-,27+,33+,34-,35+,40+,43+,44+/m1/s1
• InChIKey: PTEFBONVHCKPLU-HBRZDIHNSA-N
• XLogP: 4.47
• TPSA: 193.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.51
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate (CID 158374175) 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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSCC(=O)N1CCC(C(C)=O)CC1)[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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is PTEFBONVHCKPLU-HBRZDIHNSA-N. The full InChI is InChI=1S/C44H61ClN4O12S/c1-25-11-10-12-34(58-9)44(56)23-33(59-42(55)46-44)26(2)40-43(5,61-40)35(22-37(52)48(7)31-20-29(19-25)21-32(57-8)39(31)45)60-41(54)27(3)47(6)36(51)15-18-62-24-38(53)49-16-13-30(14-17-49)28(4)50/h10-12,20-21,26-27,30,33-35,40,56H,13-19,22-24H2,1-9H3,(H,46,55)/b12-10+,25-11+/t26-,27+,33+,34-,35+,40+,43+,44+/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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 905.51 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 13 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-[3-[2-(4-acetylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 158374175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).