N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide

C28H32N2O10 — CID 172677385

IUPACN-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide
SMILESCOc1c(OCC(=O)NO)cc2oc3cc(OCC(=O)NO)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C28H32N2O10/c1-14(2)6-8-16-18(38-12-22(31)29-35)10-20-25(26(16)33)27(34)24-17(9-7-15(3)4)28(37-5)21(11-19(24)40-20)39-13-23(32)30-36/h6-7,10-11,33,35-36H,8-9,12-13H2,1-5H3,(H,29,31)(H,30,32)
InChIKeyYGXBEJKHNIMTHA-UHFFFAOYSA-N
MW556.57 g/mol
LogP3.45
Rot. Bonds11

About N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide

N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide (PubChem CID 172677385) has the molecular formula C28H32N2O10 and a molecular weight of 556.57 g/mol. Its IUPAC name is N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide
PubChem CID172677385
Molecular FormulaC28H32N2O10
Molecular Weight556.57 g/mol
Exact Mass556.21
IUPAC NameN-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide
SMILESCOc1c(OCC(=O)NO)cc2oc3cc(OCC(=O)NO)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
InChIInChI=1S/C28H32N2O10/c1-14(2)6-8-16-18(38-12-22(31)29-35)10-20-25(26(16)33)27(34)24-17(9-7-15(3)4)28(37-5)21(11-19(24)40-20)39-13-23(32)30-36/h6-7,10-11,33,35-36H,8-9,12-13H2,1-5H3,(H,29,31)(H,30,32)
InChIKeyYGXBEJKHNIMTHA-UHFFFAOYSA-N
XLogP3.45
TPSA176.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide?
The IUPAC name of N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide (CID 172677385) is N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide.
What is the SMILES notation for N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide?
The canonical SMILES for N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide is COc1c(OCC(=O)NO)cc2oc3cc(OCC(=O)NO)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.
What is the InChIKey of N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide?
The InChIKey is YGXBEJKHNIMTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O10/c1-14(2)6-8-16-18(38-12-22(31)29-35)10-20-25(26(16)33)27(34)24-17(9-7-15(3)4)28(37-5)21(11-19(24)40-20)39-13-23(32)30-36/h6-7,10-11,33,35-36H,8-9,12-13H2,1-5H3,(H,29,31)(H,30,32).
What are the key properties of N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide?
N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide has a molecular weight of 556.57 g/mol, XLogP of 3.45, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[1-hydroxy-6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetamide is sourced from PubChem (CID 172677385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).