3-[[(2R,3R,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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

C31H35N3O14 — CID 162803819

IUPAC3-[[(2R,3R,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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
SMILESN/C(=N\C1CCCC1)NO[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O)[C@H]1OOc1ccc2c(c1)[C@@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4
InChIInChI=1S/C31H35N3O14/c32-31(33-14-3-1-2-4-14)34-46-28-26(38)23(12-41-25(37)10-24(35)36)45-30(39)29(28)48-47-15-5-6-19-17(7-15)27-18(11-40-19)16-8-21-22(43-13-42-21)9-20(16)44-27/h5-9,14,18,23,26-30,38-39H,1-4,10-13H2,(H,35,36)(H3,32,33,34)/t18-,23-,26-,27+,28+,29+,30-/m1/s1
InChIKeyZLVZLVQAEYIKQS-NDIMQBAZSA-N
MW673.63 g/mol
LogP0.95
Rot. Bonds10

About 3-[[(2R,3R,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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 162803819) has the molecular formula C31H35N3O14 and a molecular weight of 673.63 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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 CID162803819
Molecular FormulaC31H35N3O14
Molecular Weight673.63 g/mol
Exact Mass673.21
IUPAC Name3-[[(2R,3R,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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
SMILESN/C(=N\C1CCCC1)NO[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O)[C@H]1OOc1ccc2c(c1)[C@@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4
InChIInChI=1S/C31H35N3O14/c32-31(33-14-3-1-2-4-14)34-46-28-26(38)23(12-41-25(37)10-24(35)36)45-30(39)29(28)48-47-15-5-6-19-17(7-15)27-18(11-40-19)16-8-21-22(43-13-42-21)9-20(16)44-27/h5-9,14,18,23,26-30,38-39H,1-4,10-13H2,(H,35,36)(H3,32,33,34)/t18-,23-,26-,27+,28+,29+,30-/m1/s1
InChIKeyZLVZLVQAEYIKQS-NDIMQBAZSA-N
XLogP0.95
TPSA228.31 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.63
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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 162803819) is 3-[[(2R,3R,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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 N/C(=N\C1CCCC1)NO[C@H]1[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@@H](O)[C@H]1OOc1ccc2c(c1)[C@@H]1Oc3cc4c(cc3[C@H]1CO2)OCO4.
What is the InChIKey of 3-[[(2R,3R,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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 ZLVZLVQAEYIKQS-NDIMQBAZSA-N. The full InChI is InChI=1S/C31H35N3O14/c32-31(33-14-3-1-2-4-14)34-46-28-26(38)23(12-41-25(37)10-24(35)36)45-30(39)29(28)48-47-15-5-6-19-17(7-15)27-18(11-40-19)16-8-21-22(43-13-42-21)9-20(16)44-27/h5-9,14,18,23,26-30,38-39H,1-4,10-13H2,(H,35,36)(H3,32,33,34)/t18-,23-,26-,27+,28+,29+,30-/m1/s1.
What are the key properties of 3-[[(2R,3R,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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 673.63 g/mol, XLogP of 0.95, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4S,5S,6R)-4-[(N'-cyclopentylcarbamimidoyl)amino]oxy-3,6-dihydroxy-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 162803819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).