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

C27H34N2O7 — CID 76781934

IUPAC16,18-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
SMILESC=CCOC1C=CCCOC(=O)c2c(O)cc(O)cc2CC(=NOCC(=O)N2CCCCC2)C=CC1
InChIInChI=1S/C27H34N2O7/c1-2-14-34-23-10-4-7-15-35-27(33)26-20(17-22(30)18-24(26)31)16-21(9-8-11-23)28-36-19-25(32)29-12-5-3-6-13-29/h2,4,8-10,17-18,23,30-31H,1,3,5-7,11-16,19H2
InChIKeyXBDQFMCZTUUBQP-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.66
Rot. Bonds6

About 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

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 (PubChem CID 76781934) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16,18-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
PubChem CID76781934
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name16,18-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
SMILESC=CCOC1C=CCCOC(=O)c2c(O)cc(O)cc2CC(=NOCC(=O)N2CCCCC2)C=CC1
InChIInChI=1S/C27H34N2O7/c1-2-14-34-23-10-4-7-15-35-27(33)26-20(17-22(30)18-24(26)31)16-21(9-8-11-23)28-36-19-25(32)29-12-5-3-6-13-29/h2,4,8-10,17-18,23,30-31H,1,3,5-7,11-16,19H2
InChIKeyXBDQFMCZTUUBQP-UHFFFAOYSA-N
XLogP3.66
TPSA117.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.66
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 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 with MolForge

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Related Compounds

(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
(6E,10E,12Z)-15-chloro-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 58421991
(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,12Z)-8-(3-aminopropoxy)-18-cyclopropyl-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143835925
(6E,10E,12E)-18-cyclopropyl-8,16-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143835972
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
(6E,10E,12E)-8-(3-aminopropoxy)-16-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143835918
2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone
CID 121367059
(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,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,12Z)-8,16-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143835908
(6E,10E,12E)-8,16-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143835961

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC1C=CCCOC(=O)c2c(O)cc(O)cc2CC(=NOCC(=O)N2CCCCC2)C=CC1.
What is the InChIKey of 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?
The InChIKey is XBDQFMCZTUUBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-2-14-34-23-10-4-7-15-35-27(33)26-20(17-22(30)18-24(26)31)16-21(9-8-11-23)28-36-19-25(32)29-12-5-3-6-13-29/h2,4,8-10,17-18,23,30-31H,1,3,5-7,11-16,19H2.
What are the key properties of 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?
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 has a molecular weight of 498.58 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76781934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).