(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

C24H28N2O6 — CID 123221044

IUPAC(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
SMILESO=C1OCCC=CCC/C=C/C(NOCC(=O)N2CC=CCC2)=C/c2cc(O)cc(O)c21
InChIInChI=1S/C24H28N2O6/c27-20-15-18-14-19(25-32-17-22(29)26-11-7-5-8-12-26)10-6-3-1-2-4-9-13-31-24(30)23(18)21(28)16-20/h2,4-7,10,14-16,25,27-28H,1,3,8-9,11-13,17H2/b4-2?,10-6+,19-14-
InChIKeyJNFKLJDQHLFTOQ-KRVYXJMDSA-N
MW440.50 g/mol
LogP3.20
Rot. Bonds4

About (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

(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 (PubChem CID 123221044) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123221044
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name(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
SMILESO=C1OCCC=CCC/C=C/C(NOCC(=O)N2CC=CCC2)=C/c2cc(O)cc(O)c21
InChIInChI=1S/C24H28N2O6/c27-20-15-18-14-19(25-32-17-22(29)26-11-7-5-8-12-26)10-6-3-1-2-4-9-13-31-24(30)23(18)21(28)16-20/h2,4-7,10,14-16,25,27-28H,1,3,8-9,11-13,17H2/b4-2?,10-6+,19-14-
InChIKeyJNFKLJDQHLFTOQ-KRVYXJMDSA-N
XLogP3.20
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.20
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'}

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Related Compounds

(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
(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
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
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
(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
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
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-[[(12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxy-N-methylacetamide
CID 123570955
N-benzyl-2-[[(10E,12Z)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetamide
CID 123541503
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1OCCC=CCC/C=C/C(NOCC(=O)N2CC=CCC2)=C/c2cc(O)cc(O)c21.
What is the InChIKey of (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?
The InChIKey is JNFKLJDQHLFTOQ-KRVYXJMDSA-N. The full InChI is InChI=1S/C24H28N2O6/c27-20-15-18-14-19(25-32-17-22(29)26-11-7-5-8-12-26)10-6-3-1-2-4-9-13-31-24(30)23(18)21(28)16-20/h2,4-7,10,14-16,25,27-28H,1,3,8-9,11-13,17H2/b4-2?,10-6+,19-14-.
What are the key properties of (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?
(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 has a molecular weight of 440.50 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123221044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).