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

C29H43ClN2O10 — CID 89068876

About 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

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 (PubChem CID 89068876) has the molecular formula C29H43ClN2O10 and a molecular weight of 615.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 89068876
• Molecular Formula: C29H43ClN2O10
• Molecular Weight: 615.12 g/mol
• Exact Mass: 614.26
• IUPAC Name: 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
• SMILES: CC(NC(=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)C(=O)OCCCCON(O)O
• InChI: InChI=1S/C29H43ClN2O10/c1-20(29(37)40-15-6-7-16-42-32(38)39)31-28(36)12-5-3-2-4-11-24-25(27(35)18-26(24)34)14-13-22(33)19-41-23-10-8-9-21(30)17-23/h2,4,8-10,13-14,17,20,22,24-27,33-35,38-39H,3,5-7,11-12,15-16,18-19H2,1H3,(H,31,36)/b4-2-,14-13+/t20?,22-,24-,25-,26+,27-/m1/s1
• InChIKey: RDLWJSVWJZKAMY-OPYPFATPSA-N
• XLogP: 2.95
• TPSA: 178.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.12
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(NC(=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)C(=O)OCCCCON(O)O.

What is the InChIKey of 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?

The InChIKey is RDLWJSVWJZKAMY-OPYPFATPSA-N. The full InChI is InChI=1S/C29H43ClN2O10/c1-20(29(37)40-15-6-7-16-42-32(38)39)31-28(36)12-5-3-2-4-11-24-25(27(35)18-26(24)34)14-13-22(33)19-41-23-10-8-9-21(30)17-23/h2,4,8-10,13-14,17,20,22,24-27,33-35,38-39H,3,5-7,11-12,15-16,18-19H2,1H3,(H,31,36)/b4-2-,14-13+/t20?,22-,24-,25-,26+,27-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 615.12 g/mol, XLogP of 2.95, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 89068876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).