[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate

C39H49N3O8 — CID 134870352

IUPAC[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/C[C@@](C)(O)C=O)CC[C@H]4[C@@]34C=C[C@]2(C1)n1c(=O)n(-c2ccccc2)c(=O)n14
InChIInChI=1S/C39H49N3O8/c1-24(11-10-17-35(4,48)23-43)29-14-15-30-36(29,5)18-16-31-37(6)32(50-26(3)45)21-28(49-25(2)44)22-38(37)19-20-39(30,31)42-34(47)40(33(46)41(38)42)27-12-8-7-9-13-27/h7-13,19-20,23-24,28-32,48H,14-18,21-22H2,1-6H3/b11-10+/t24-,28+,29-,30-,31-,32+,35-,36-,37+,38-,39+/m1/s1
InChIKeyCDYVXXCGLRXGBJ-BCAYDGOQSA-N
MW687.83 g/mol
LogP4.41
Rot. Bonds8

About [(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate

[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate (PubChem CID 134870352) has the molecular formula C39H49N3O8 and a molecular weight of 687.83 g/mol. Its IUPAC name is [(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate
PubChem CID134870352
Molecular FormulaC39H49N3O8
Molecular Weight687.83 g/mol
Exact Mass687.35
IUPAC Name[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/C[C@@](C)(O)C=O)CC[C@H]4[C@@]34C=C[C@]2(C1)n1c(=O)n(-c2ccccc2)c(=O)n14
InChIInChI=1S/C39H49N3O8/c1-24(11-10-17-35(4,48)23-43)29-14-15-30-36(29,5)18-16-31-37(6)32(50-26(3)45)21-28(49-25(2)44)22-38(37)19-20-39(30,31)42-34(47)40(33(46)41(38)42)27-12-8-7-9-13-27/h7-13,19-20,23-24,28-32,48H,14-18,21-22H2,1-6H3/b11-10+/t24-,28+,29-,30-,31-,32+,35-,36-,37+,38-,39+/m1/s1
InChIKeyCDYVXXCGLRXGBJ-BCAYDGOQSA-N
XLogP4.41
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate?
The IUPAC name of [(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate (CID 134870352) is [(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate.
What is the SMILES notation for [(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate?
The canonical SMILES for [(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate is CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/C[C@@](C)(O)C=O)CC[C@H]4[C@@]34C=C[C@]2(C1)n1c(=O)n(-c2ccccc2)c(=O)n14.
What is the InChIKey of [(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate?
The InChIKey is CDYVXXCGLRXGBJ-BCAYDGOQSA-N. The full InChI is InChI=1S/C39H49N3O8/c1-24(11-10-17-35(4,48)23-43)29-14-15-30-36(29,5)18-16-31-37(6)32(50-26(3)45)21-28(49-25(2)44)22-38(37)19-20-39(30,31)42-34(47)40(33(46)41(38)42)27-12-8-7-9-13-27/h7-13,19-20,23-24,28-32,48H,14-18,21-22H2,1-6H3/b11-10+/t24-,28+,29-,30-,31-,32+,35-,36-,37+,38-,39+/m1/s1.
What are the key properties of [(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate?
[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate has a molecular weight of 687.83 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate is sourced from PubChem (CID 134870352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).