(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

C25H32N2O6 — CID 123287797

IUPAC(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
SMILESCC1CCCCN1C(=O)CON/C1=C\c2cc(O)cc(O)c2C(=O)OCCC=CCCC=C1
InChIInChI=1S/C25H32N2O6/c1-18-10-7-8-12-27(18)23(30)17-33-26-20-11-6-4-2-3-5-9-13-32-25(31)24-19(14-20)15-21(28)16-22(24)29/h3,5-6,11,14-16,18,26,28-29H,2,4,7-10,12-13,17H2,1H3/b5-3?,11-6?,20-14-
InChIKeyXEENBKCHVNMRGN-SWQPJELASA-N
MW456.54 g/mol
LogP3.81
Rot. Bonds4

About (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

(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 (PubChem CID 123287797) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123287797
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(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
SMILESCC1CCCCN1C(=O)CON/C1=C\c2cc(O)cc(O)c2C(=O)OCCC=CCCC=C1
InChIInChI=1S/C25H32N2O6/c1-18-10-7-8-12-27(18)23(30)17-33-26-20-11-6-4-2-3-5-9-13-32-25(31)24-19(14-20)15-21(28)16-22(24)29/h3,5-6,11,14-16,18,26,28-29H,2,4,7-10,12-13,17H2,1H3/b5-3?,11-6?,20-14-
InChIKeyXEENBKCHVNMRGN-SWQPJELASA-N
XLogP3.81
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.81
H-Bond Donors ≤ 53
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCCCN1C(=O)CON/C1=C\c2cc(O)cc(O)c2C(=O)OCCC=CCCC=C1.
What is the InChIKey of (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?
The InChIKey is XEENBKCHVNMRGN-SWQPJELASA-N. The full InChI is InChI=1S/C25H32N2O6/c1-18-10-7-8-12-27(18)23(30)17-33-26-20-11-6-4-2-3-5-9-13-32-25(31)24-19(14-20)15-21(28)16-22(24)29/h3,5-6,11,14-16,18,26,28-29H,2,4,7-10,12-13,17H2,1H3/b5-3?,11-6?,20-14-.
What are the key properties of (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?
(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 has a molecular weight of 456.54 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123287797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).