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

C23H31NO7 — CID 24823145

IUPACmethyl 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
SMILESCOC(=O)CO/N=C1\CCCC/C=C/C[C@@H](C(C)C)OC(=O)c2c(O)cc(O)cc2C1
InChIInChI=1S/C23H31NO7/c1-15(2)20-10-8-6-4-5-7-9-17(24-30-14-21(27)29-3)11-16-12-18(25)13-19(26)22(16)23(28)31-20/h6,8,12-13,15,20,25-26H,4-5,7,9-11,14H2,1-3H3/b8-6+,24-17+/t20-/m0/s1
InChIKeyVBGBBQBNAICBEJ-NWNYSQAWSA-N
MW433.50 g/mol
LogP3.89
Rot. Bonds4

About 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

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 (PubChem CID 24823145) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID24823145
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Namemethyl 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
SMILESCOC(=O)CO/N=C1\CCCC/C=C/C[C@@H](C(C)C)OC(=O)c2c(O)cc(O)cc2C1
InChIInChI=1S/C23H31NO7/c1-15(2)20-10-8-6-4-5-7-9-17(24-30-14-21(27)29-3)11-16-12-18(25)13-19(26)22(16)23(28)31-20/h6,8,12-13,15,20,25-26H,4-5,7,9-11,14H2,1-3H3/b8-6+,24-17+/t20-/m0/s1
InChIKeyVBGBBQBNAICBEJ-NWNYSQAWSA-N
XLogP3.89
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(6E,12E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one
CID 24822989
(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
(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-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate
CID 24822486
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
(4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 172988591
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
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
(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58422006
methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate
CID 91407949
2-[[(6E,10E)-16,18-dihydroxy-2-oxo-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-diethylacetamide
CID 159728435
(6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 158793394

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CO/N=C1\CCCC/C=C/C[C@@H](C(C)C)OC(=O)c2c(O)cc(O)cc2C1.
What is the InChIKey of 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?
The InChIKey is VBGBBQBNAICBEJ-NWNYSQAWSA-N. The full InChI is InChI=1S/C23H31NO7/c1-15(2)20-10-8-6-4-5-7-9-17(24-30-14-21(27)29-3)11-16-12-18(25)13-19(26)22(16)23(28)31-20/h6,8,12-13,15,20,25-26H,4-5,7,9-11,14H2,1-3H3/b8-6+,24-17+/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.50 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24823145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).