2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid

C22H27NO7 — CID 123273652

IUPAC2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid
SMILESCC(C)[C@@H]1CC=CCC/C=C/C(NOCC(=O)O)=C/c2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C22H27NO7/c1-14(2)19-9-7-5-3-4-6-8-16(23-29-13-20(26)27)10-15-11-17(24)12-18(25)21(15)22(28)30-19/h5-8,10-12,14,19,23-25H,3-4,9,13H2,1-2H3,(H,26,27)/b7-5?,8-6+,16-10-/t19-/m0/s1
InChIKeyUWXMEMOQAGYWFA-SYZODPKJSA-N
MW417.46 g/mol
LogP3.52
Rot. Bonds5

About 2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid

2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid (PubChem CID 123273652) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid
PubChem CID123273652
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid
SMILESCC(C)[C@@H]1CC=CCC/C=C/C(NOCC(=O)O)=C/c2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C22H27NO7/c1-14(2)19-9-7-5-3-4-6-8-16(23-29-13-20(26)27)10-15-11-17(24)12-18(25)21(15)22(28)30-19/h5-8,10-12,14,19,23-25H,3-4,9,13H2,1-2H3,(H,26,27)/b7-5?,8-6+,16-10-/t19-/m0/s1
InChIKeyUWXMEMOQAGYWFA-SYZODPKJSA-N
XLogP3.52
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid with MolForge

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Related Compounds

2-[[(4S,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid
CID 123454676
(10E,12Z)-4-(2-aminoethyl)-16,18-dihydroxy-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
CID 123744339
(10E,12Z)-12-[[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]amino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
CID 123221044
N-(cyclohexylmethyl)-2-[[(10E,12Z)-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetamide
CID 123378298
N-(cyclohexylmethyl)-2-[[(12Z)-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetamide
CID 123175335
(12Z)-16,18-dihydroxy-12-[[2-(2-methylpiperidin-1-yl)-2-oxoethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
CID 123287797
(10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
CID 123191354
(6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143627494
methyl 2-[(E)-[(4S,6E)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-ylidene]amino]oxyacetate
CID 24823145
(4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one
CID 131970790
2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide
CID 91481161
(4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
CID 90790572

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid?
The IUPAC name of 2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid (CID 123273652) is 2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid?
The canonical SMILES for 2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid is CC(C)[C@@H]1CC=CCC/C=C/C(NOCC(=O)O)=C/c2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of 2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid?
The InChIKey is UWXMEMOQAGYWFA-SYZODPKJSA-N. The full InChI is InChI=1S/C22H27NO7/c1-14(2)19-9-7-5-3-4-6-8-16(23-29-13-20(26)27)10-15-11-17(24)12-18(25)21(15)22(28)30-19/h5-8,10-12,14,19,23-25H,3-4,9,13H2,1-2H3,(H,26,27)/b7-5?,8-6+,16-10-/t19-/m0/s1.
What are the key properties of 2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid?
2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid has a molecular weight of 417.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid is sourced from PubChem (CID 123273652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).