3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid

C30H34O15 — CID 163063702

About 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid

3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid (PubChem CID 163063702) has the molecular formula C30H34O15 and a molecular weight of 634.59 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid
• PubChem CID: 163063702
• Molecular Formula: C30H34O15
• Molecular Weight: 634.59 g/mol
• Exact Mass: 634.19
• IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2cc(CCCCCO)c3c(c2)[C@H]2Oc4cc5c(cc4[C@H]2CO3)OCO5)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H34O15/c31-5-3-1-2-4-14-6-15(44-45-29-26(36)25(35)22(43-30(29)37)12-38-24(34)10-23(32)33)7-17-27(14)39-11-18-16-8-20-21(41-13-40-20)9-19(16)42-28(17)18/h6-9,18,22,25-26,28-31,35-37H,1-5,10-13H2,(H,32,33)/t18-,22-,25-,26+,28-,29-,30-/m1/s1
• InChIKey: XZZJBNBADBDKEL-GTTGZDOBSA-N
• XLogP: 0.87
• TPSA: 209.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
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-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid?

The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid (CID 163063702) is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](O)[C@H](OOc2cc(CCCCCO)c3c(c2)[C@H]2Oc4cc5c(cc4[C@H]2CO3)OCO5)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid?

The InChIKey is XZZJBNBADBDKEL-GTTGZDOBSA-N. The full InChI is InChI=1S/C30H34O15/c31-5-3-1-2-4-14-6-15(44-45-29-26(36)25(35)22(43-30(29)37)12-38-24(34)10-23(32)33)7-17-27(14)39-11-18-16-8-20-21(41-13-40-20)9-19(16)42-28(17)18/h6-9,18,22,25-26,28-31,35-37H,1-5,10-13H2,(H,32,33)/t18-,22-,25-,26+,28-,29-,30-/m1/s1.

What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid?

3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid has a molecular weight of 634.59 g/mol, XLogP of 0.87, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[(1S,12S)-17-(5-hydroxypentyl)-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]propanoic acid is sourced from PubChem (CID 163063702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).