N-[(E)-3-[(4S,6R,7S,9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide

C28H29NO5 — CID 11271117

IUPACN-[(E)-3-[(4S,6R,7S,9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide
SMILESC[C@H]1C/C=C/Cc2cccc(O)c2C(=O)O[C@@H](C/C=C/NC(=O)C#Cc2ccccc2)C[C@H]1O
InChIInChI=1S/C28H29NO5/c1-20-9-5-6-12-22-13-7-15-24(30)27(22)28(33)34-23(19-25(20)31)14-8-18-29-26(32)17-16-21-10-3-2-4-11-21/h2-8,10-11,13,15,18,20,23,25,30-31H,9,12,14,19H2,1H3,(H,29,32)/b6-5+,18-8+/t20-,23-,25+/m0/s1
InChIKeyFTBLSENPBXIDKK-ZZHCZQHNSA-N
MW459.54 g/mol
LogP3.88
Rot. Bonds3

About N-[(E)-3-[(4S,6R,7S,9E)-6,16-dihydroxy-7-methyl-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,6R,7S,9E)-6,16-dihydroxy-7-methyl-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 11271117) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[(E)-3-[(4S,6R,7S,9E)-6,16-dihydroxy-7-methyl-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,6R,7S,9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide
PubChem CID11271117
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC NameN-[(E)-3-[(4S,6R,7S,9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide
SMILESC[C@H]1C/C=C/Cc2cccc(O)c2C(=O)O[C@@H](C/C=C/NC(=O)C#Cc2ccccc2)C[C@H]1O
InChIInChI=1S/C28H29NO5/c1-20-9-5-6-12-22-13-7-15-24(30)27(22)28(33)34-23(19-25(20)31)14-8-18-29-26(32)17-16-21-10-3-2-4-11-21/h2-8,10-11,13,15,18,20,23,25,30-31H,9,12,14,19H2,1H3,(H,29,32)/b6-5+,18-8+/t20-,23-,25+/m0/s1
InChIKeyFTBLSENPBXIDKK-ZZHCZQHNSA-N
XLogP3.88
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.88
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'}

Analyze N-[(E)-3-[(4S,6R,7S,9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(4S,6R,7S,9E)-6,16-dihydroxy-7-methyl-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,6R,7S,9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide (CID 11271117) is N-[(E)-3-[(4S,6R,7S,9E)-6,16-dihydroxy-7-methyl-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,6R,7S,9E)-6,16-dihydroxy-7-methyl-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,6R,7S,9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]-3-phenylprop-2-ynamide is C[C@H]1C/C=C/Cc2cccc(O)c2C(=O)O[C@@H](C/C=C/NC(=O)C#Cc2ccccc2)C[C@H]1O.
What is the InChIKey of N-[(E)-3-[(4S,6R,7S,9E)-6,16-dihydroxy-7-methyl-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 FTBLSENPBXIDKK-ZZHCZQHNSA-N. The full InChI is InChI=1S/C28H29NO5/c1-20-9-5-6-12-22-13-7-15-24(30)27(22)28(33)34-23(19-25(20)31)14-8-18-29-26(32)17-16-21-10-3-2-4-11-21/h2-8,10-11,13,15,18,20,23,25,30-31H,9,12,14,19H2,1H3,(H,29,32)/b6-5+,18-8+/t20-,23-,25+/m0/s1.
What are the key properties of N-[(E)-3-[(4S,6R,7S,9E)-6,16-dihydroxy-7-methyl-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,6R,7S,9E)-6,16-dihydroxy-7-methyl-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 459.54 g/mol, XLogP of 3.88, 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,6R,7S,9E)-6,16-dihydroxy-7-methyl-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 11271117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).