[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

C37H51NO11 — CID 70669054

IUPAC[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
SMILESCOc1cc(/C=C/C(=O)OCCCCON(O)O)ccc1OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C37H51NO11/c1-46-35-25-28(17-22-36(42)47-23-9-10-24-48-38(44)45)16-21-34(35)49-37(43)14-8-3-2-7-13-30-31(33(41)26-32(30)40)20-19-29(39)18-15-27-11-5-4-6-12-27/h2,4-7,11-12,16-17,21-22,25,29-33,39-41,44-45H,3,8-10,13-15,18-20,23-24,26H2,1H3/b7-2-,22-17+/t29-,30+,31+,32-,33+/m0/s1
InChIKeyWDAAHAGXFQRGJU-ANWHMWBOSA-N
MW685.81 g/mol
LogP5.20
Rot. Bonds22

About [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

[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 (PubChem CID 70669054) has the molecular formula C37H51NO11 and a molecular weight of 685.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70669054
Molecular FormulaC37H51NO11
Molecular Weight685.81 g/mol
Exact Mass685.35
IUPAC Name[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
SMILESCOc1cc(/C=C/C(=O)OCCCCON(O)O)ccc1OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C37H51NO11/c1-46-35-25-28(17-22-36(42)47-23-9-10-24-48-38(44)45)16-21-34(35)49-37(43)14-8-3-2-7-13-30-31(33(41)26-32(30)40)20-19-29(39)18-15-27-11-5-4-6-12-27/h2,4-7,11-12,16-17,21-22,25,29-33,39-41,44-45H,3,8-10,13-15,18-20,23-24,26H2,1H3/b7-2-,22-17+/t29-,30+,31+,32-,33+/m0/s1
InChIKeyWDAAHAGXFQRGJU-ANWHMWBOSA-N
XLogP5.20
TPSA175.45 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

[3-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70669103
[2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70669118
[2-methoxy-4-[(1R)-4-nitrooxy-1-prop-2-enoyloxybutyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 68596357
[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
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
2-[2-[2-[(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxyethoxy]ethoxy]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026745
2-[4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]phenyl]ethyl 4-(dihydroxyamino)oxybutanoate
CID 89068979
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
[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-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 91094461
acetic acid;2-(diethylamino)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 24856666
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(/C=C/C(=O)OCCCCON(O)O)ccc1OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of [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?
The InChIKey is WDAAHAGXFQRGJU-ANWHMWBOSA-N. The full InChI is InChI=1S/C37H51NO11/c1-46-35-25-28(17-22-36(42)47-23-9-10-24-48-38(44)45)16-21-34(35)49-37(43)14-8-3-2-7-13-30-31(33(41)26-32(30)40)20-19-29(39)18-15-27-11-5-4-6-12-27/h2,4-7,11-12,16-17,21-22,25,29-33,39-41,44-45H,3,8-10,13-15,18-20,23-24,26H2,1H3/b7-2-,22-17+/t29-,30+,31+,32-,33+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 685.81 g/mol, XLogP of 5.20, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70669054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).