[(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate

C39H56ClN3O10S — CID 166657453

IUPAC[(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C(C)(O)C1CC1(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
InChIInChI=1S/C39H56ClN3O10S/c1-22-12-11-13-28(51-10)39(49)21-30(53-35(47)41-39)37(5)20-27(37)38(6,48)29(52-34(46)23(2)42(7)31(44)14-15-36(3,4)54)19-32(45)43(8)25-17-24(16-22)18-26(50-9)33(25)40/h11-13,17-18,23,27-30,48-49,54H,14-16,19-21H2,1-10H3,(H,41,47)/b13-11+,22-12+
InChIKeyMMFXXUYLMYBJBC-XKHAQYGCSA-N
MW794.41 g/mol
LogP4.99
Rot. Bonds8

About [(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate

[(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate (PubChem CID 166657453) has the molecular formula C39H56ClN3O10S and a molecular weight of 794.41 g/mol. Its IUPAC name is [(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate.

Molecular Properties

Compound Name[(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate
PubChem CID166657453
Molecular FormulaC39H56ClN3O10S
Molecular Weight794.41 g/mol
Exact Mass793.34
IUPAC Name[(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C(C)(O)C1CC1(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
InChIInChI=1S/C39H56ClN3O10S/c1-22-12-11-13-28(51-10)39(49)21-30(53-35(47)41-39)37(5)20-27(37)38(6,48)29(52-34(46)23(2)42(7)31(44)14-15-36(3,4)54)19-32(45)43(8)25-17-24(16-22)18-26(50-9)33(25)40/h11-13,17-18,23,27-30,48-49,54H,14-16,19-21H2,1-10H3,(H,41,47)/b13-11+,22-12+
InChIKeyMMFXXUYLMYBJBC-XKHAQYGCSA-N
XLogP4.99
TPSA164.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.41
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-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 [(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate?
The IUPAC name of [(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate (CID 166657453) is [(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate.
What is the SMILES notation for [(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate?
The canonical SMILES for [(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C(C)(O)C1CC1(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.
What is the InChIKey of [(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate?
The InChIKey is MMFXXUYLMYBJBC-XKHAQYGCSA-N. The full InChI is InChI=1S/C39H56ClN3O10S/c1-22-12-11-13-28(51-10)39(49)21-30(53-35(47)41-39)37(5)20-27(37)38(6,48)29(52-34(46)23(2)42(7)31(44)14-15-36(3,4)54)19-32(45)43(8)25-17-24(16-22)18-26(50-9)33(25)40/h11-13,17-18,23,27-30,48-49,54H,14-16,19-21H2,1-10H3,(H,41,47)/b13-11+,22-12+.
What are the key properties of [(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate?
[(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate has a molecular weight of 794.41 g/mol, XLogP of 4.99, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(16E,18E)-11-chloro-5,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.02,4]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate is sourced from PubChem (CID 166657453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).