3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid

C32H37NO15 — CID 162810554

About 3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid

3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162810554) has the molecular formula C32H37NO15 and a molecular weight of 675.64 g/mol. Its IUPAC name is 3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162810554
• Molecular Formula: C32H37NO15
• Molecular Weight: 675.64 g/mol
• Exact Mass: 675.22
• IUPAC Name: 3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid
• SMILES: NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@]2(CC[C@H](CO)CO2)[C@H](O)[C@@H]1OOc1ccc2c(c1)[C@@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4
• InChI: InChI=1S/C32H37NO15/c33-5-6-39-31-29(30(38)32(4-3-16(11-34)12-44-32)25(46-31)14-41-27(37)10-26(35)36)48-47-17-1-2-21-19(7-17)28-20(13-40-21)18-8-23-24(43-15-42-23)9-22(18)45-28/h1-2,7-9,16,20,25,28-31,34,38H,3-6,10-15,33H2,(H,35,36)/t16-,20-,25-,28+,29+,30-,31-,32+/m1/s1
• InChIKey: IGNPMPMMYHQYPB-JZRAKROVSA-N
• XLogP: 0.94
• TPSA: 213.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.64
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
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-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid (CID 162810554) is 3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid is NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@]2(CC[C@H](CO)CO2)[C@H](O)[C@@H]1OOc1ccc2c(c1)[C@@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4.

What is the InChIKey of 3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is IGNPMPMMYHQYPB-JZRAKROVSA-N. The full InChI is InChI=1S/C32H37NO15/c33-5-6-39-31-29(30(38)32(4-3-16(11-34)12-44-32)25(46-31)14-41-27(37)10-26(35)36)48-47-17-1-2-21-19(7-17)28-20(13-40-21)18-8-23-24(43-15-42-23)9-22(18)45-28/h1-2,7-9,16,20,25,28-31,34,38H,3-6,10-15,33H2,(H,35,36)/t16-,20-,25-,28+,29+,30-,31-,32+/m1/s1.

What are the key properties of 3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid?

3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 675.64 g/mol, XLogP of 0.94, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,6R,7R,9R,10S,11R)-9-(2-aminoethoxy)-11-hydroxy-3-(hydroxymethyl)-10-[[(1S,12R)-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]-1,8-dioxaspiro[5.5]undecan-7-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162810554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).