[(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate

C40H59N3O9S — CID 163740904

IUPAC[(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate
SMILESCOc1cc2cc(c1C)N(C)CC(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C1(C)OC1C(C)C1CC(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
InChIInChI=1S/C40H59N3O9S/c1-23-13-12-14-31(48-10)29-21-33(50-38(47)41-29)25(3)36-40(7,52-36)34(51-37(46)26(4)43(9)35(45)15-16-39(5,6)53)20-28(44)22-42(8)30-18-27(17-23)19-32(49-11)24(30)2/h12-14,18-19,25-26,29,31,33-34,36,53H,15-17,20-22H2,1-11H3,(H,41,47)/b14-12+,23-13+
InChIKeyLHPQJGSFKVJTKW-GYROHWQESA-N
MW757.99 g/mol
LogP5.38
Rot. Bonds8

About [(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate

[(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate (PubChem CID 163740904) has the molecular formula C40H59N3O9S and a molecular weight of 757.99 g/mol. Its IUPAC name is [(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate.

Molecular Properties

Compound Name[(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate
PubChem CID163740904
Molecular FormulaC40H59N3O9S
Molecular Weight757.99 g/mol
Exact Mass757.40
IUPAC Name[(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate
SMILESCOc1cc2cc(c1C)N(C)CC(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C1(C)OC1C(C)C1CC(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
InChIInChI=1S/C40H59N3O9S/c1-23-13-12-14-31(48-10)29-21-33(50-38(47)41-29)25(3)36-40(7,52-36)34(51-37(46)26(4)43(9)35(45)15-16-39(5,6)53)20-28(44)22-42(8)30-18-27(17-23)19-32(49-11)24(30)2/h12-14,18-19,25-26,29,31,33-34,36,53H,15-17,20-22H2,1-11H3,(H,41,47)/b14-12+,23-13+
InChIKeyLHPQJGSFKVJTKW-GYROHWQESA-N
XLogP5.38
TPSA136.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.99
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate?
The IUPAC name of [(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate (CID 163740904) is [(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate.
What is the SMILES notation for [(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate?
The canonical SMILES for [(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate is COc1cc2cc(c1C)N(C)CC(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C1(C)OC1C(C)C1CC(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.
What is the InChIKey of [(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate?
The InChIKey is LHPQJGSFKVJTKW-GYROHWQESA-N. The full InChI is InChI=1S/C40H59N3O9S/c1-23-13-12-14-31(48-10)29-21-33(50-38(47)41-29)25(3)36-40(7,52-36)34(51-37(46)26(4)43(9)35(45)15-16-39(5,6)53)20-28(44)22-42(8)30-18-27(17-23)19-32(49-11)24(30)2/h12-14,18-19,25-26,29,31,33-34,36,53H,15-17,20-22H2,1-11H3,(H,41,47)/b14-12+,23-13+.
What are the key properties of [(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate?
[(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate has a molecular weight of 757.99 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(17E,19E)-13,21-dimethoxy-2,5,10,12,17-pentamethyl-8,24-dioxo-4,25-dioxa-10,23-diazatetracyclo[20.3.1.111,15.03,5]heptacosa-11,13,15(27),17,19-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate is sourced from PubChem (CID 163740904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).