(4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate

C44H55NO10 — CID 70391732

IUPAC(4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate
SMILESO=C(CC/C=C\CC[C@@H]1[C@H](OCC(COc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C44H55NO10/c46-38-29-39(55-42-22-12-14-28-50-42)43(52-31-36(54-41-21-11-13-27-49-41)30-51-34-17-7-4-8-18-34)37(38)19-9-1-2-10-20-40(47)53-35-25-23-33(24-26-35)45-44(48)32-15-5-3-6-16-32/h1-8,15-18,23-26,36-39,41-43,46H,9-14,19-22,27-31H2,(H,45,48)/b2-1-/t36?,37-,38+,39-,41?,42?,43-/m0/s1
InChIKeyHNALCZCGXWVMRM-RIWBPDQISA-N
MW757.92 g/mol
LogP7.63
Rot. Bonds19

About (4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate

(4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate (PubChem CID 70391732) has the molecular formula C44H55NO10 and a molecular weight of 757.92 g/mol. Its IUPAC name is (4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate.

Molecular Properties

Compound Name(4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate
PubChem CID70391732
Molecular FormulaC44H55NO10
Molecular Weight757.92 g/mol
Exact Mass757.38
IUPAC Name(4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate
SMILESO=C(CC/C=C\CC[C@@H]1[C@H](OCC(COc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C44H55NO10/c46-38-29-39(55-42-22-12-14-28-50-42)43(52-31-36(54-41-21-11-13-27-49-41)30-51-34-17-7-4-8-18-34)37(38)19-9-1-2-10-20-40(47)53-35-25-23-33(24-26-35)45-44(48)32-15-5-3-6-16-32/h1-8,15-18,23-26,36-39,41-43,46H,9-14,19-22,27-31H2,(H,45,48)/b2-1-/t36?,37-,38+,39-,41?,42?,43-/m0/s1
InChIKeyHNALCZCGXWVMRM-RIWBPDQISA-N
XLogP7.63
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate?
The IUPAC name of (4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate (CID 70391732) is (4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate.
What is the SMILES notation for (4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate?
The canonical SMILES for (4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate is O=C(CC/C=C\CC[C@@H]1[C@H](OCC(COc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O)Oc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate?
The InChIKey is HNALCZCGXWVMRM-RIWBPDQISA-N. The full InChI is InChI=1S/C44H55NO10/c46-38-29-39(55-42-22-12-14-28-50-42)43(52-31-36(54-41-21-11-13-27-49-41)30-51-34-17-7-4-8-18-34)37(38)19-9-1-2-10-20-40(47)53-35-25-23-33(24-26-35)45-44(48)32-15-5-3-6-16-32/h1-8,15-18,23-26,36-39,41-43,46H,9-14,19-22,27-31H2,(H,45,48)/b2-1-/t36?,37-,38+,39-,41?,42?,43-/m0/s1.
What are the key properties of (4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate?
(4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate has a molecular weight of 757.92 g/mol, XLogP of 7.63, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate is sourced from PubChem (CID 70391732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).