[(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane

C35H50ClN3O8S — CID 142831611

About [(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane

[(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane (PubChem CID 142831611) has the molecular formula C35H50ClN3O8S and a molecular weight of 708.32 g/mol. Its IUPAC name is [(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane.

Molecular Properties

• Compound Name: [(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane
• PubChem CID: 142831611
• Molecular Formula: C35H50ClN3O8S
• Molecular Weight: 708.32 g/mol
• Exact Mass: 707.30
• IUPAC Name: [(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane
• SMILES: CC.COc1cc2cc(c1Cl)NC(=O)CC(OC(=O)C(C)N(C)C(=O)CCS)C1(C)OC1[C@H](C)C1CC(C/C=C/C=C(\C)C2)NC(=O)O1
• InChI: InChI=1S/C33H44ClN3O8S.C2H6/c1-18-9-7-8-10-22-16-24(43-32(41)35-22)19(2)30-33(4,45-30)26(44-31(40)20(3)37(5)28(39)11-12-46)17-27(38)36-23-14-21(13-18)15-25(42-6)29(23)34;1-2/h7-9,14-15,19-20,22,24,26,30,46H,10-13,16-17H2,1-6H3,(H,35,41)(H,36,38);1-2H3/b8-7+,18-9+;/t19-,20?,22?,24?,26?,30?,33?;/m1./s1
• InChIKey: DTIRASANIGIVPZ-HARRSKGESA-N
• XLogP: 5.89
• TPSA: 135.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.32
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane?

The IUPAC name of [(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane (CID 142831611) is [(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane.

What is the SMILES notation for [(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane?

The canonical SMILES for [(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane is CC.COc1cc2cc(c1Cl)NC(=O)CC(OC(=O)C(C)N(C)C(=O)CCS)C1(C)OC1[C@H](C)C1CC(C/C=C/C=C(\C)C2)NC(=O)O1.

What is the InChIKey of [(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane?

The InChIKey is DTIRASANIGIVPZ-HARRSKGESA-N. The full InChI is InChI=1S/C33H44ClN3O8S.C2H6/c1-18-9-7-8-10-22-16-24(43-32(41)35-22)19(2)30-33(4,45-30)26(44-31(40)20(3)37(5)28(39)11-12-46)17-27(38)36-23-14-21(13-18)15-25(42-6)29(23)34;1-2/h7-9,14-15,19-20,22,24,26,30,46H,10-13,16-17H2,1-6H3,(H,35,41)(H,36,38);1-2H3/b8-7+,18-9+;/t19-,20?,22?,24?,26?,30?,33?;/m1./s1.

What are the key properties of [(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane?

[(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane has a molecular weight of 708.32 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,16E,18E)-11-chloro-12-methoxy-2,5,16-trimethyl-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] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate;ethane is sourced from PubChem (CID 142831611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).