[4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C34H42ClNO12 — CID 70669030

IUPAC[4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCOc1cc(/C=C/C(=O)OCCON(O)O)ccc1OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C34H42ClNO12/c1-44-32-19-23(12-16-33(40)45-17-18-47-36(42)43)11-15-31(32)48-34(41)10-5-3-2-4-9-27-28(30(39)21-29(27)38)14-13-25(37)22-46-26-8-6-7-24(35)20-26/h2,4,6-8,11-16,19-20,25,27-30,37-39,42-43H,3,5,9-10,17-18,21-22H2,1H3/b4-2-,14-13+,16-12+/t25-,27-,28-,29+,30-/m1/s1
InChIKeyPGOJXPMSGSTABV-OOGOCKLYSA-N
MW692.16 g/mol
LogP4.29
Rot. Bonds19

About [4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

[4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 70669030) has the molecular formula C34H42ClNO12 and a molecular weight of 692.16 g/mol. Its IUPAC name is [4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name[4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID70669030
Molecular FormulaC34H42ClNO12
Molecular Weight692.16 g/mol
Exact Mass691.24
IUPAC Name[4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCOc1cc(/C=C/C(=O)OCCON(O)O)ccc1OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C34H42ClNO12/c1-44-32-19-23(12-16-33(40)45-17-18-47-36(42)43)11-15-31(32)48-34(41)10-5-3-2-4-9-27-28(30(39)21-29(27)38)14-13-25(37)22-46-26-8-6-7-24(35)20-26/h2,4,6-8,11-16,19-20,25,27-30,37-39,42-43H,3,5,9-10,17-18,21-22H2,1H3/b4-2-,14-13+,16-12+/t25-,27-,28-,29+,30-/m1/s1
InChIKeyPGOJXPMSGSTABV-OOGOCKLYSA-N
XLogP4.29
TPSA184.68 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.16
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate with MolForge

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Related Compounds

4-nitrooxybutyl 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 90858502
[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
2-(dihydroxyamino)oxyethyl (E)-3-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 89068954
[3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70669057
4-(dihydroxyamino)oxybutyl 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate
CID 89068876
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 59938277
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70669054
4-nitrooxybutyl 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-methoxybenzoate
CID 91140460
2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 58963226
2-(dihydroxyamino)oxyethyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate
CID 89068884

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of [4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 70669030) is [4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for [4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for [4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is COc1cc(/C=C/C(=O)OCCON(O)O)ccc1OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of [4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is PGOJXPMSGSTABV-OOGOCKLYSA-N. The full InChI is InChI=1S/C34H42ClNO12/c1-44-32-19-23(12-16-33(40)45-17-18-47-36(42)43)11-15-31(32)48-34(41)10-5-3-2-4-9-27-28(30(39)21-29(27)38)14-13-25(37)22-46-26-8-6-7-24(35)20-26/h2,4,6-8,11-16,19-20,25,27-30,37-39,42-43H,3,5,9-10,17-18,21-22H2,1H3/b4-2-,14-13+,16-12+/t25-,27-,28-,29+,30-/m1/s1.
What are the key properties of [4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
[4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 692.16 g/mol, XLogP of 4.29, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-(dihydroxyamino)oxyethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 70669030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).