3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid

C36H47NO14 — CID 162811302

About 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-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,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162811302) has the molecular formula C36H47NO14 and a molecular weight of 717.76 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-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,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162811302
• Molecular Formula: C36H47NO14
• Molecular Weight: 717.76 g/mol
• Exact Mass: 717.30
• IUPAC Name: 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: CCCCCc1cc(OO[C@H]2[C@H](OCCN)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]2O)cc2c1OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)OCO4
• InChI: InChI=1S/C36H47NO14/c1-4-5-6-7-19-11-20(50-51-35-30(42)29(41)26(48-36(35)43-9-8-37)16-44-28(40)14-27(38)39)12-23-31(19)45-15-24-21-13-25-34(47-17-46-25)22(10-18(2)3)32(21)49-33(23)24/h11-13,18,24,26,29-30,33,35-36,41-42H,4-10,14-17,37H2,1-3H3,(H,38,39)/t24-,26-,29-,30+,33-,35-,36-/m1/s1
• InChIKey: CBUPEZAJSLOYQL-YZAXQUSHSA-N
• XLogP: 3.08
• TPSA: 203.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.76
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-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,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162811302) is 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-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,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-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,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid is CCCCCc1cc(OO[C@H]2[C@H](OCCN)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]2O)cc2c1OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)OCO4.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is CBUPEZAJSLOYQL-YZAXQUSHSA-N. The full InChI is InChI=1S/C36H47NO14/c1-4-5-6-7-19-11-20(50-51-35-30(42)29(41)26(48-36(35)43-9-8-37)16-44-28(40)14-27(38)39)12-23-31(19)45-15-24-21-13-25-34(47-17-46-25)22(10-18(2)3)32(21)49-33(23)24/h11-13,18,24,26,29-30,33,35-36,41-42H,4-10,14-17,37H2,1-3H3,(H,38,39)/t24-,26-,29-,30+,33-,35-,36-/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1S,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-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,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 717.76 g/mol, XLogP of 3.08, 16 rotatable bonds, 4 hydrogen bond donors, and 14 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,12S)-9-(2-methylpropyl)-17-pentyl-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162811302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).