[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate

C33H46N2O9 — CID 89069056

About [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate

[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate (PubChem CID 89069056) has the molecular formula C33H46N2O9 and a molecular weight of 614.74 g/mol. Its IUPAC name is [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate.

Molecular Properties

• Compound Name: [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate
• PubChem CID: 89069056
• Molecular Formula: C33H46N2O9
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.32
• IUPAC Name: [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate
• SMILES: O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)NCC(=O)OCc1cccc(CON(O)O)c1
• InChI: InChI=1S/C33H46N2O9/c36-27(16-15-24-9-4-3-5-10-24)17-18-29-28(30(37)20-31(29)38)13-6-1-2-7-14-32(39)34-21-33(40)43-22-25-11-8-12-26(19-25)23-44-35(41)42/h1,3-6,8-12,19,27-31,36-38,41-42H,2,7,13-18,20-23H2,(H,34,39)/b6-1-/t27-,28+,29+,30-,31+/m0/s1
• InChIKey: LGYCSLFWFUXBJT-LMYWGGTMSA-N
• XLogP: 3.61
• TPSA: 169.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate?

The IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate (CID 89069056) is [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate.

What is the SMILES notation for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate?

The canonical SMILES for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate is O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)NCC(=O)OCc1cccc(CON(O)O)c1.

What is the InChIKey of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate?

The InChIKey is LGYCSLFWFUXBJT-LMYWGGTMSA-N. The full InChI is InChI=1S/C33H46N2O9/c36-27(16-15-24-9-4-3-5-10-24)17-18-29-28(30(37)20-31(29)38)13-6-1-2-7-14-32(39)34-21-33(40)43-22-25-11-8-12-26(19-25)23-44-35(41)42/h1,3-6,8-12,19,27-31,36-38,41-42H,2,7,13-18,20-23H2,(H,34,39)/b6-1-/t27-,28+,29+,30-,31+/m0/s1.

What are the key properties of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate?

[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate has a molecular weight of 614.74 g/mol, XLogP of 3.61, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]acetate is sourced from PubChem (CID 89069056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).