methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate

C37H54N2O8Si — CID 24886408

IUPACmethyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C\C/C=C\N(C(=O)/C=C(C)/C=C/[C@H](C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C37H54N2O8Si/c1-28(19-20-29(2)36(46-6)30(3)32(44-4)22-21-31-16-12-10-13-17-31)26-34(41)39(37(43)47-24-25-48(7,8)9)23-15-11-14-18-33(40)38-27-35(42)45-5/h10,12-23,26,29-30,32,36H,11,24-25,27H2,1-9H3,(H,38,40)/b18-14-,20-19+,22-21+,23-15-,28-26+/t29-,30+,32-,36-/m0/s1
InChIKeyZYRHWVBYFFOWNC-GWZAYGJOSA-N
MW682.93 g/mol
LogP6.56
Rot. Bonds19

About methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate

methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate (PubChem CID 24886408) has the molecular formula C37H54N2O8Si and a molecular weight of 682.93 g/mol. Its IUPAC name is methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate
PubChem CID24886408
Molecular FormulaC37H54N2O8Si
Molecular Weight682.93 g/mol
Exact Mass682.36
IUPAC Namemethyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C\C/C=C\N(C(=O)/C=C(C)/C=C/[C@H](C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C37H54N2O8Si/c1-28(19-20-29(2)36(46-6)30(3)32(44-4)22-21-31-16-12-10-13-17-31)26-34(41)39(37(43)47-24-25-48(7,8)9)23-15-11-14-18-33(40)38-27-35(42)45-5/h10,12-23,26,29-30,32,36H,11,24-25,27H2,1-9H3,(H,38,40)/b18-14-,20-19+,22-21+,23-15-,28-26+/t29-,30+,32-,36-/m0/s1
InChIKeyZYRHWVBYFFOWNC-GWZAYGJOSA-N
XLogP6.56
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.93
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate
CID 163083579
methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate
CID 163186056
2-[[(2Z,5Z)-6-[[(2E,4E,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetic acid
CID 88976139
(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid
CID 11256882
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
CID 18823220
(2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid
CID 22000934
[(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene
CID 101250829
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
(2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide
CID 70268630
methyl 2-[[2-oxoethyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]acetate
CID 173273881
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate (CID 24886408) is methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate is COC(=O)CNC(=O)/C=C\C/C=C\N(C(=O)/C=C(C)/C=C/[C@H](C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate?
The InChIKey is ZYRHWVBYFFOWNC-GWZAYGJOSA-N. The full InChI is InChI=1S/C37H54N2O8Si/c1-28(19-20-29(2)36(46-6)30(3)32(44-4)22-21-31-16-12-10-13-17-31)26-34(41)39(37(43)47-24-25-48(7,8)9)23-15-11-14-18-33(40)38-27-35(42)45-5/h10,12-23,26,29-30,32,36H,11,24-25,27H2,1-9H3,(H,38,40)/b18-14-,20-19+,22-21+,23-15-,28-26+/t29-,30+,32-,36-/m0/s1.
What are the key properties of methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate?
methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate has a molecular weight of 682.93 g/mol, XLogP of 6.56, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate is sourced from PubChem (CID 24886408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).