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

C31H44N2O6 — CID 10530498

IUPACmethyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CCC/C=C\NC(=O)/C=C(C)/C=C/[C@H](C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC
InChIInChI=1S/C31H44N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-10,12-14,16-21,24-25,27,31H,8,11,15,22H2,1-6H3,(H,32,35)(H,33,34)/b17-16+,19-18+,20-12-,23-21+/t24-,25+,27-,31-/m0/s1
InChIKeyYIOSSWUAQNGRSJ-NRHCNNMKSA-N
MW540.70 g/mol
LogP4.59
Rot. Bonds17

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

methyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate (PubChem CID 10530498) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is methyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate
PubChem CID10530498
Molecular FormulaC31H44N2O6
Molecular Weight540.70 g/mol
Exact Mass540.32
IUPAC Namemethyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CCC/C=C\NC(=O)/C=C(C)/C=C/[C@H](C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC
InChIInChI=1S/C31H44N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-10,12-14,16-21,24-25,27,31H,8,11,15,22H2,1-6H3,(H,32,35)(H,33,34)/b17-16+,19-18+,20-12-,23-21+/t24-,25+,27-,31-/m0/s1
InChIKeyYIOSSWUAQNGRSJ-NRHCNNMKSA-N
XLogP4.59
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate (CID 10530498) is methyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate is COC(=O)CNC(=O)CCC/C=C\NC(=O)/C=C(C)/C=C/[C@H](C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC.
What is the InChIKey of methyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate?
The InChIKey is YIOSSWUAQNGRSJ-NRHCNNMKSA-N. The full InChI is InChI=1S/C31H44N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-10,12-14,16-21,24-25,27,31H,8,11,15,22H2,1-6H3,(H,32,35)(H,33,34)/b17-16+,19-18+,20-12-,23-21+/t24-,25+,27-,31-/m0/s1.
What are the key properties of methyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate?
methyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate has a molecular weight of 540.70 g/mol, XLogP of 4.59, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate is sourced from PubChem (CID 10530498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).