cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid

C38H53NO13 — CID 158804093

About cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid

cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid (PubChem CID 158804093) has the molecular formula C38H53NO13 and a molecular weight of 731.84 g/mol. Its IUPAC name is cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid
• PubChem CID: 158804093
• Molecular Formula: C38H53NO13
• Molecular Weight: 731.84 g/mol
• Exact Mass: 731.35
• IUPAC Name: cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid
• SMILES: C1CCC1.C1CCC1.CO[C@@H]1[C@H](O)[C@H](OCCc2ccc(C)c(O)c2)O[C@@H](CON[C@H](C=O)CCC(=O)O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
• InChI: InChI=1S/C30H37NO13.2C4H8/c1-17-3-4-19(13-22(17)34)11-12-41-30-27(39)29(40-2)28(24(43-30)16-42-31-20(15-32)7-9-25(36)37)44-26(38)10-6-18-5-8-21(33)23(35)14-18;2*1-2-4-3-1/h3-6,8,10,13-15,20,24,27-31,33-35,39H,7,9,11-12,16H2,1-2H3,(H,36,37);2*1-4H2/b10-6+;;/t20-,24-,27-,28+,29+,30+;;/m0../s1
• InChIKey: ITVUNZZCSIRMNX-AEYIPDDQSA-N
• XLogP: 4.47
• TPSA: 210.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.84
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid?

The IUPAC name of cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid (CID 158804093) is cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid.

What is the SMILES notation for cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid?

The canonical SMILES for cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid is C1CCC1.C1CCC1.CO[C@@H]1[C@H](O)[C@H](OCCc2ccc(C)c(O)c2)O[C@@H](CON[C@H](C=O)CCC(=O)O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1.

What is the InChIKey of cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid?

The InChIKey is ITVUNZZCSIRMNX-AEYIPDDQSA-N. The full InChI is InChI=1S/C30H37NO13.2C4H8/c1-17-3-4-19(13-22(17)34)11-12-41-30-27(39)29(40-2)28(24(43-30)16-42-31-20(15-32)7-9-25(36)37)44-26(38)10-6-18-5-8-21(33)23(35)14-18;2*1-2-4-3-1/h3-6,8,10,13-15,20,24,27-31,33-35,39H,7,9,11-12,16H2,1-2H3,(H,36,37);2*1-4H2/b10-6+;;/t20-,24-,27-,28+,29+,30+;;/m0../s1.

What are the key properties of cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid?

cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid has a molecular weight of 731.84 g/mol, XLogP of 4.47, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutane;(4S)-4-[[(2S,3R,4R,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-4-methoxyoxan-2-yl]methoxyamino]-5-oxopentanoic acid is sourced from PubChem (CID 158804093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).