[(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate

C37H52ClN3O8 — CID 162243723

About [(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate

[(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate (PubChem CID 162243723) has the molecular formula C37H52ClN3O8 and a molecular weight of 702.29 g/mol. Its IUPAC name is [(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate
• PubChem CID: 162243723
• Molecular Formula: C37H52ClN3O8
• Molecular Weight: 702.29 g/mol
• Exact Mass: 701.34
• IUPAC Name: [(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate
• SMILES: CCOCCC(=O)N(C)[C@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]2(O)C[C@@H](CC3C[C@]31C)OC(=O)N2
• InChI: InChI=1S/C37H52ClN3O8/c1-9-47-14-13-31(42)40(7)25(5)34(44)49-30-19-32(43)41(8)29-17-26(16-23(3)33(29)38)15-22(2)11-10-12-24(4)37(46)21-28(48-35(45)39-37)18-27-20-36(27,30)6/h10-12,16-17,24-25,27-28,30,46H,9,13-15,18-21H2,1-8H3,(H,39,45)/b12-10+,22-11+/t24-,25-,27?,28-,30+,36-,37+/m1/s1
• InChIKey: WVKCIOXYZMEMCM-VNBXKVDGSA-N
• XLogP: 5.48
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.29
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate?

The IUPAC name of [(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate (CID 162243723) is [(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate.

What is the SMILES notation for [(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate?

The canonical SMILES for [(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate is CCOCCC(=O)N(C)[C@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]2(O)C[C@@H](CC3C[C@]31C)OC(=O)N2.

What is the InChIKey of [(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate?

The InChIKey is WVKCIOXYZMEMCM-VNBXKVDGSA-N. The full InChI is InChI=1S/C37H52ClN3O8/c1-9-47-14-13-31(42)40(7)25(5)34(44)49-30-19-32(43)41(8)29-17-26(16-23(3)33(29)38)15-22(2)11-10-12-24(4)37(46)21-28(48-35(45)39-37)18-27-20-36(27,30)6/h10-12,16-17,24-25,27-28,30,46H,9,13-15,18-21H2,1-8H3,(H,39,45)/b12-10+,22-11+/t24-,25-,27?,28-,30+,36-,37+/m1/s1.

What are the key properties of [(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate?

[(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate has a molecular weight of 702.29 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-5,9,12,16,20-pentamethyl-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] (2R)-2-[3-ethoxypropanoyl(methyl)amino]propanoate is sourced from PubChem (CID 162243723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).