3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid

C30H35N3O15 — CID 162922530

IUPAC3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESC/N=C(\N)NO[C@H]1[C@@H](OOc2ccc3c(c2)[C@@H]2Oc4cc5c(cc4[C@H]2CO3)OCO5)[C@H](O)O[C@H](COC(=O)CC(=O)O)[C@H]1OCCCO
InChIInChI=1S/C30H35N3O15/c1-32-30(31)33-46-27-26(39-6-2-5-34)22(12-41-24(37)10-23(35)36)45-29(38)28(27)48-47-14-3-4-18-16(7-14)25-17(11-40-18)15-8-20-21(43-13-42-20)9-19(15)44-25/h3-4,7-9,17,22,25-29,34,38H,2,5-6,10-13H2,1H3,(H,35,36)(H3,31,32,33)/t17-,22-,25+,26-,27-,28-,29-/m1/s1
InChIKeyQOXFNKDXTJSIEB-GMJZNSCTSA-N
MW677.62 g/mol
LogP0.04
Rot. Bonds13

About 3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162922530) has the molecular formula C30H35N3O15 and a molecular weight of 677.62 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID162922530
Molecular FormulaC30H35N3O15
Molecular Weight677.62 g/mol
Exact Mass677.21
IUPAC Name3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESC/N=C(\N)NO[C@H]1[C@@H](OOc2ccc3c(c2)[C@@H]2Oc4cc5c(cc4[C@H]2CO3)OCO5)[C@H](O)O[C@H](COC(=O)CC(=O)O)[C@H]1OCCCO
InChIInChI=1S/C30H35N3O15/c1-32-30(31)33-46-27-26(39-6-2-5-34)22(12-41-24(37)10-23(35)36)45-29(38)28(27)48-47-14-3-4-18-16(7-14)25-17(11-40-18)15-8-20-21(43-13-42-20)9-19(15)44-25/h3-4,7-9,17,22,25-29,34,38H,2,5-6,10-13H2,1H3,(H,35,36)(H3,31,32,33)/t17-,22-,25+,26-,27-,28-,29-/m1/s1
InChIKeyQOXFNKDXTJSIEB-GMJZNSCTSA-N
XLogP0.04
TPSA237.54 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.62
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162922530) is 3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid is C/N=C(\N)NO[C@H]1[C@@H](OOc2ccc3c(c2)[C@@H]2Oc4cc5c(cc4[C@H]2CO3)OCO5)[C@H](O)O[C@H](COC(=O)CC(=O)O)[C@H]1OCCCO.
What is the InChIKey of 3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is QOXFNKDXTJSIEB-GMJZNSCTSA-N. The full InChI is InChI=1S/C30H35N3O15/c1-32-30(31)33-46-27-26(39-6-2-5-34)22(12-41-24(37)10-23(35)36)45-29(38)28(27)48-47-14-3-4-18-16(7-14)25-17(11-40-18)15-8-20-21(43-13-42-20)9-19(15)44-25/h3-4,7-9,17,22,25-29,34,38H,2,5-6,10-13H2,1H3,(H,35,36)(H3,31,32,33)/t17-,22-,25+,26-,27-,28-,29-/m1/s1.
What are the key properties of 3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid?
3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 677.62 g/mol, XLogP of 0.04, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4R,5R,6R)-6-hydroxy-3-(3-hydroxypropoxy)-4-[(N'-methylcarbamimidoyl)amino]oxy-5-[[(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]oxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162922530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).