[(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate

C40H58ClN3O9S — CID 126555473

About [(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate

[(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate (PubChem CID 126555473) has the molecular formula C40H58ClN3O9S and a molecular weight of 792.44 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate
• PubChem CID: 126555473
• Molecular Formula: C40H58ClN3O9S
• Molecular Weight: 792.44 g/mol
• Exact Mass: 791.36
• IUPAC Name: [(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate
• SMILES: CCSC(C)CCC(=O)N(C)[C@@H](C)C(=O)OC[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)C2C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
• InChI: InChI=1S/C40H58ClN3O9S/c1-11-54-24(3)15-16-34(45)43(7)26(5)38(47)51-22-28-20-35(46)44(8)30-18-27(19-33(50-10)36(30)41)17-23(2)13-12-14-31(49-9)29-21-32(52-39(48)42-29)25(4)37-40(28,6)53-37/h12-14,18-19,24-26,28-29,31-32,37H,11,15-17,20-22H2,1-10H3,(H,42,48)/b14-12+,23-13+/t24?,25-,26+,28-,29?,31-,32+,37+,40+/m1/s1
• InChIKey: RKGJMEKJSITYPR-KEUQDUPRSA-N
• XLogP: 6.36
• TPSA: 136.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.44
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate (CID 126555473) is [(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate is CCSC(C)CCC(=O)N(C)[C@@H](C)C(=O)OC[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)C2C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.

What is the InChIKey of [(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate?

The InChIKey is RKGJMEKJSITYPR-KEUQDUPRSA-N. The full InChI is InChI=1S/C40H58ClN3O9S/c1-11-54-24(3)15-16-34(45)43(7)26(5)38(47)51-22-28-20-35(46)44(8)30-18-27(19-33(50-10)36(30)41)17-23(2)13-12-14-31(49-9)29-21-32(52-39(48)42-29)25(4)37-40(28,6)53-37/h12-14,18-19,24-26,28-29,31-32,37H,11,15-17,20-22H2,1-10H3,(H,42,48)/b14-12+,23-13+/t24?,25-,26+,28-,29?,31-,32+,37+,40+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate?

[(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate has a molecular weight of 792.44 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6R,16E,18E,20R)-11-chloro-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]methyl (2S)-2-[4-ethylsulfanylpentanoyl(methyl)amino]propanoate is sourced from PubChem (CID 126555473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).