N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide

C27H27NO5 — CID 122192744

IUPACN-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)N/C=C/C[C@H]1C[C@@H](O)CC/C=C/Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C27H27NO5/c29-22-13-6-2-5-11-21-12-7-15-24(30)26(21)27(32)33-23(19-22)14-8-18-28-25(31)17-16-20-9-3-1-4-10-20/h1-5,7-10,12,15,18,22-23,29-30H,6,11,13-14,19H2,(H,28,31)/b5-2+,18-8+/t22-,23-/m0/s1
InChIKeyYPSUTJONZCXEGN-DYCQVVEVSA-N
MW445.52 g/mol
LogP3.63
Rot. Bonds3

About N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide

N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide (PubChem CID 122192744) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide
PubChem CID122192744
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC NameN-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)N/C=C/C[C@H]1C[C@@H](O)CC/C=C/Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C27H27NO5/c29-22-13-6-2-5-11-21-12-7-15-24(30)26(21)27(32)33-23(19-22)14-8-18-28-25(31)17-16-20-9-3-1-4-10-20/h1-5,7-10,12,15,18,22-23,29-30H,6,11,13-14,19H2,(H,28,31)/b5-2+,18-8+/t22-,23-/m0/s1
InChIKeyYPSUTJONZCXEGN-DYCQVVEVSA-N
XLogP3.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide (CID 122192744) is N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide is O=C(C#Cc1ccccc1)N/C=C/C[C@H]1C[C@@H](O)CC/C=C/Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide?
The InChIKey is YPSUTJONZCXEGN-DYCQVVEVSA-N. The full InChI is InChI=1S/C27H27NO5/c29-22-13-6-2-5-11-21-12-7-15-24(30)26(21)27(32)33-23(19-22)14-8-18-28-25(31)17-16-20-9-3-1-4-10-20/h1-5,7-10,12,15,18,22-23,29-30H,6,11,13-14,19H2,(H,28,31)/b5-2+,18-8+/t22-,23-/m0/s1.
What are the key properties of N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide?
N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide has a molecular weight of 445.52 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(4S,6S,9E)-6,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 122192744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).