[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate

C30H45NO5 — CID 58231690

IUPAC[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate
SMILESCCCCC(=O)O[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NCC)[C@@H](O)C[C@H]1O)CCc1ccccc1
InChIInChI=1S/C30H45NO5/c1-3-5-17-30(35)36-24(19-18-23-13-9-8-10-14-23)20-21-26-25(27(32)22-28(26)33)15-11-6-7-12-16-29(34)31-4-2/h6,8-11,13-14,20-21,24-28,32-33H,3-5,7,12,15-19,22H2,1-2H3,(H,31,34)/b11-6-,21-20+/t24-,25+,26+,27-,28+/m0/s1
InChIKeyFYBBAIILFPTJFD-NSYDRDQNSA-N
MW499.69 g/mol
LogP4.89
Rot. Bonds16

About [(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate

[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate (PubChem CID 58231690) has the molecular formula C30H45NO5 and a molecular weight of 499.69 g/mol. Its IUPAC name is [(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate.

Molecular Properties

Compound Name[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate
PubChem CID58231690
Molecular FormulaC30H45NO5
Molecular Weight499.69 g/mol
Exact Mass499.33
IUPAC Name[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate
SMILESCCCCC(=O)O[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NCC)[C@@H](O)C[C@H]1O)CCc1ccccc1
InChIInChI=1S/C30H45NO5/c1-3-5-17-30(35)36-24(19-18-23-13-9-8-10-14-23)20-21-26-25(27(32)22-28(26)33)15-11-6-7-12-16-29(34)31-4-2/h6,8-11,13-14,20-21,24-28,32-33H,3-5,7,12,15-19,22H2,1-2H3,(H,31,34)/b11-6-,21-20+/t24-,25+,26+,27-,28+/m0/s1
InChIKeyFYBBAIILFPTJFD-NSYDRDQNSA-N
XLogP4.89
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.69
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate with MolForge

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Related Compounds

[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-methoxyhexanoate
CID 58231616
[1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate
CID 66676057
[(E)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate
CID 143889050
[(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate
CID 123591994
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;nitroxyl
CID 159207179
[1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 2-prop-2-ynylpent-4-ynoate
CID 146484010
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (1S)-2-(nitrooxymethyl)cyclopropane-1-carboxylate
CID 163654300
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 174048671
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 102330131
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate?
The IUPAC name of [(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate (CID 58231690) is [(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate.
What is the SMILES notation for [(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate?
The canonical SMILES for [(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate is CCCCC(=O)O[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NCC)[C@@H](O)C[C@H]1O)CCc1ccccc1.
What is the InChIKey of [(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate?
The InChIKey is FYBBAIILFPTJFD-NSYDRDQNSA-N. The full InChI is InChI=1S/C30H45NO5/c1-3-5-17-30(35)36-24(19-18-23-13-9-8-10-14-23)20-21-26-25(27(32)22-28(26)33)15-11-6-7-12-16-29(34)31-4-2/h6,8-11,13-14,20-21,24-28,32-33H,3-5,7,12,15-19,22H2,1-2H3,(H,31,34)/b11-6-,21-20+/t24-,25+,26+,27-,28+/m0/s1.
What are the key properties of [(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate?
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate has a molecular weight of 499.69 g/mol, XLogP of 4.89, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate is sourced from PubChem (CID 58231690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).