[2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate

C42H57NO9 — CID 89068921

IUPAC[2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
SMILESCCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)NC(C)C(=O)Oc2ccc(/C=C/C(=O)Oc3cccc(C)c3)cc2OC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C42H57NO9/c1-5-6-7-8-11-16-32(44)22-23-35-34(36(45)28-37(35)46)18-12-9-10-13-19-40(47)43-30(3)42(49)52-38-24-20-31(27-39(38)50-4)21-25-41(48)51-33-17-14-15-29(2)26-33/h9,12,14-15,17,20-21,24-27,30,34-37,45-46H,5-8,10-11,13,16,18-19,22-23,28H2,1-4H3,(H,43,47)/b12-9-,25-21+/t30?,34-,35-,36+,37-/m1/s1
InChIKeyZUKMFWGPBFUOFQ-GOVWYPQUSA-N
MW719.92 g/mol
LogP7.22
Rot. Bonds22

About [2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate

[2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate (PubChem CID 89068921) has the molecular formula C42H57NO9 and a molecular weight of 719.92 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
PubChem CID89068921
Molecular FormulaC42H57NO9
Molecular Weight719.92 g/mol
Exact Mass719.40
IUPAC Name[2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
SMILESCCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)NC(C)C(=O)Oc2ccc(/C=C/C(=O)Oc3cccc(C)c3)cc2OC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C42H57NO9/c1-5-6-7-8-11-16-32(44)22-23-35-34(36(45)28-37(35)46)18-12-9-10-13-19-40(47)43-30(3)42(49)52-38-24-20-31(27-39(38)50-4)21-25-41(48)51-33-17-14-15-29(2)26-33/h9,12,14-15,17,20-21,24-27,30,34-37,45-46H,5-8,10-11,13,16,18-19,22-23,28H2,1-4H3,(H,43,47)/b12-9-,25-21+/t30?,34-,35-,36+,37-/m1/s1
InChIKeyZUKMFWGPBFUOFQ-GOVWYPQUSA-N
XLogP7.22
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.92
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 90761445
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 11342872
[2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
CID 15941979
[2-(nitrooxymethyl)phenyl] 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]propanoate
CID 90686322
[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
CID 89068951
[2-methoxy-4-[2-(5-nitrooxypentanoyloxy)ethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123960054
(Z)-N-[1-(dihydroxyamino)oxypropan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enamide
CID 89069038
[2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 90913198
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143380873
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 91265391
propan-2-yl 9-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]non-7-enoate
CID 90962047

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate?
The IUPAC name of [2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate (CID 89068921) is [2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate is CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)NC(C)C(=O)Oc2ccc(/C=C/C(=O)Oc3cccc(C)c3)cc2OC)[C@@H](O)C[C@H]1O.
What is the InChIKey of [2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate?
The InChIKey is ZUKMFWGPBFUOFQ-GOVWYPQUSA-N. The full InChI is InChI=1S/C42H57NO9/c1-5-6-7-8-11-16-32(44)22-23-35-34(36(45)28-37(35)46)18-12-9-10-13-19-40(47)43-30(3)42(49)52-38-24-20-31(27-39(38)50-4)21-25-41(48)51-33-17-14-15-29(2)26-33/h9,12,14-15,17,20-21,24-27,30,34-37,45-46H,5-8,10-11,13,16,18-19,22-23,28H2,1-4H3,(H,43,47)/b12-9-,25-21+/t30?,34-,35-,36+,37-/m1/s1.
What are the key properties of [2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate?
[2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate has a molecular weight of 719.92 g/mol, XLogP of 7.22, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-(3-methylphenoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate is sourced from PubChem (CID 89068921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).