3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid

C28H31NO15 — CID 162804066

About 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162804066) has the molecular formula C28H31NO15 and a molecular weight of 621.55 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162804066
• Molecular Formula: C28H31NO15
• Molecular Weight: 621.55 g/mol
• Exact Mass: 621.17
• IUPAC Name: 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)O[C@@H](CO)O4
• InChI: InChI=1S/C28H31NO15/c29-3-4-36-28-27(25(35)24(34)20(42-28)11-38-22(33)8-21(31)32)44-43-12-1-2-16-14(5-12)26-15(10-37-16)13-6-18-19(7-17(13)41-26)40-23(9-30)39-18/h1-2,5-7,15,20,23-28,30,34-35H,3-4,8-11,29H2,(H,31,32)/t15-,20-,23-,24-,25+,26-,27-,28-/m1/s1
• InChIKey: BCSJEPAUNNIQFU-DKTFMHHASA-N
• XLogP: -0.50
• TPSA: 224.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.55
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162804066) is 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid is NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1ccc2c(c1)[C@H]1Oc3cc4c(cc3[C@H]1CO2)O[C@@H](CO)O4.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is BCSJEPAUNNIQFU-DKTFMHHASA-N. The full InChI is InChI=1S/C28H31NO15/c29-3-4-36-28-27(25(35)24(34)20(42-28)11-38-22(33)8-21(31)32)44-43-12-1-2-16-14(5-12)26-15(10-37-16)13-6-18-19(7-17(13)41-26)40-23(9-30)39-18/h1-2,5-7,15,20,23-28,30,34-35H,3-4,8-11,29H2,(H,31,32)/t15-,20-,23-,24-,25+,26-,27-,28-/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 621.55 g/mol, XLogP of -0.50, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162804066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).