(6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C24H28N2O6 — CID 172982706

IUPAC(6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESO=C1OCC/C=C/CC/C=C/C(=N\OCC2OC2N2CC=CC2)Cc2cc(O)cc(O)c21
InChIInChI=1S/C24H28N2O6/c27-19-14-17-13-18(25-31-16-21-23(32-21)26-10-6-7-11-26)9-5-3-1-2-4-8-12-30-24(29)22(17)20(28)15-19/h2,4-7,9,14-15,21,23,27-28H,1,3,8,10-13,16H2/b4-2+,9-5+,25-18+
InChIKeyIKXBKLAZWFASJZ-WJSOWZNJSA-N
MW440.50 g/mol
LogP3.06
Rot. Bonds4

About (6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 172982706) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is (6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID172982706
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name(6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESO=C1OCC/C=C/CC/C=C/C(=N\OCC2OC2N2CC=CC2)Cc2cc(O)cc(O)c21
InChIInChI=1S/C24H28N2O6/c27-19-14-17-13-18(25-31-16-21-23(32-21)26-10-6-7-11-26)9-5-3-1-2-4-8-12-30-24(29)22(17)20(28)15-19/h2,4-7,9,14-15,21,23,27-28H,1,3,8,10-13,16H2/b4-2+,9-5+,25-18+
InChIKeyIKXBKLAZWFASJZ-WJSOWZNJSA-N
XLogP3.06
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.06
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6E,10E,12E)-16,18-dihydroxy-12-(2-nitrosopropoxyimino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143627393
(6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421871
(6E,10E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 158746917
(6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 149073200
(6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 121367043
(4R,6E,10E)-16,18-dihydroxy-4-phenyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 158285184
(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
(6E,10E,12E)-12-ethoxyimino-16,18-dihydroxy-15-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
CID 89014950
2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide
CID 121367046
(6E,10E,12Z)-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421887
16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 76781934
tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate
CID 89166990

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 172982706) is (6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is O=C1OCC/C=C/CC/C=C/C(=N\OCC2OC2N2CC=CC2)Cc2cc(O)cc(O)c21.
What is the InChIKey of (6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is IKXBKLAZWFASJZ-WJSOWZNJSA-N. The full InChI is InChI=1S/C24H28N2O6/c27-19-14-17-13-18(25-31-16-21-23(32-21)26-10-6-7-11-26)9-5-3-1-2-4-8-12-30-24(29)22(17)20(28)15-19/h2,4-7,9,14-15,21,23,27-28H,1,3,8,10-13,16H2/b4-2+,9-5+,25-18+.
What are the key properties of (6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 440.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,12Z)-12-[[3-(2,5-dihydropyrrol-1-yl)oxiran-2-yl]methoxyimino]-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 172982706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).