[(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate

C27H29NO7S — CID 101335925

IUPAC[(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2Cc3cccc(O)c3C(=O)O[C@@H](C/C=C/NC(=O)/C=C/c3cccs3)C[C@H](C1)O2
InChIInChI=1S/C27H29NO7S/c1-17(29)33-21-15-20-13-18-5-2-8-24(30)26(18)27(32)35-19(14-22(16-21)34-20)6-3-11-28-25(31)10-9-23-7-4-12-36-23/h2-5,7-12,19-22,30H,6,13-16H2,1H3,(H,28,31)/b10-9+,11-3+/t19-,20-,21+,22+/m0/s1
InChIKeyBFTHIRAZVKPIJL-KCUJAWDPSA-N
MW511.60 g/mol
LogP4.14
Rot. Bonds6

About [(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate

[(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate (PubChem CID 101335925) has the molecular formula C27H29NO7S and a molecular weight of 511.60 g/mol. Its IUPAC name is [(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate.

Molecular Properties

Compound Name[(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate
PubChem CID101335925
Molecular FormulaC27H29NO7S
Molecular Weight511.60 g/mol
Exact Mass511.17
IUPAC Name[(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2Cc3cccc(O)c3C(=O)O[C@@H](C/C=C/NC(=O)/C=C/c3cccs3)C[C@H](C1)O2
InChIInChI=1S/C27H29NO7S/c1-17(29)33-21-15-20-13-18-5-2-8-24(30)26(18)27(32)35-19(14-22(16-21)34-20)6-3-11-28-25(31)10-9-23-7-4-12-36-23/h2-5,7-12,19-22,30H,6,13-16H2,1H3,(H,28,31)/b10-9+,11-3+/t19-,20-,21+,22+/m0/s1
InChIKeyBFTHIRAZVKPIJL-KCUJAWDPSA-N
XLogP4.14
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate?
The IUPAC name of [(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate (CID 101335925) is [(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate.
What is the SMILES notation for [(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate?
The canonical SMILES for [(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2Cc3cccc(O)c3C(=O)O[C@@H](C/C=C/NC(=O)/C=C/c3cccs3)C[C@H](C1)O2.
What is the InChIKey of [(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate?
The InChIKey is BFTHIRAZVKPIJL-KCUJAWDPSA-N. The full InChI is InChI=1S/C27H29NO7S/c1-17(29)33-21-15-20-13-18-5-2-8-24(30)26(18)27(32)35-19(14-22(16-21)34-20)6-3-11-28-25(31)10-9-23-7-4-12-36-23/h2-5,7-12,19-22,30H,6,13-16H2,1H3,(H,28,31)/b10-9+,11-3+/t19-,20-,21+,22+/m0/s1.
What are the key properties of [(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate?
[(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate has a molecular weight of 511.60 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate is sourced from PubChem (CID 101335925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).