(Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide

C26H37NO6 — CID 45139032

IUPAC(Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide
SMILESO=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)C1/C=C/[C@@H](O)CCc1ccccc1)NC(CO)CO
InChIInChI=1S/C26H37NO6/c28-17-20(18-29)27-26(33)11-7-2-1-6-10-22-23(25(32)16-24(22)31)15-14-21(30)13-12-19-8-4-3-5-9-19/h1,3-6,8-9,14-15,20-23,25,28-30,32H,2,7,10-13,16-18H2,(H,27,33)/b6-1-,15-14+/t21-,22+,23?,25+/m0/s1
InChIKeyNYRITJWASKBGOC-YNIOAQSFSA-N
MW459.58 g/mol
LogP1.69
Rot. Bonds14

About (Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide

(Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide (PubChem CID 45139032) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide
PubChem CID45139032
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name(Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide
SMILESO=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)C1/C=C/[C@@H](O)CCc1ccccc1)NC(CO)CO
InChIInChI=1S/C26H37NO6/c28-17-20(18-29)27-26(33)11-7-2-1-6-10-22-23(25(32)16-24(22)31)15-14-21(30)13-12-19-8-4-3-5-9-19/h1,3-6,8-9,14-15,20-23,25,28-30,32H,2,7,10-13,16-18H2,(H,27,33)/b6-1-,15-14+/t21-,22+,23?,25+/m0/s1
InChIKeyNYRITJWASKBGOC-YNIOAQSFSA-N
XLogP1.69
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide (CID 45139032) is (Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide is O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)C1/C=C/[C@@H](O)CCc1ccccc1)NC(CO)CO.
What is the InChIKey of (Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide?
The InChIKey is NYRITJWASKBGOC-YNIOAQSFSA-N. The full InChI is InChI=1S/C26H37NO6/c28-17-20(18-29)27-26(33)11-7-2-1-6-10-22-23(25(32)16-24(22)31)15-14-21(30)13-12-19-8-4-3-5-9-19/h1,3-6,8-9,14-15,20-23,25,28-30,32H,2,7,10-13,16-18H2,(H,27,33)/b6-1-,15-14+/t21-,22+,23?,25+/m0/s1.
What are the key properties of (Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide?
(Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide has a molecular weight of 459.58 g/mol, XLogP of 1.69, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxypropan-2-yl)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide is sourced from PubChem (CID 45139032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).