(6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C25H28N2O6 — CID 58750162

IUPAC(6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESO=C1OCC/C=C\C(=O)[C@@H](O)CC/C=C/c2cc(OCCCNc3ccccn3)cc(O)c21
InChIInChI=1S/C25H28N2O6/c28-20-9-2-1-8-18-16-19(32-15-7-13-27-23-11-3-5-12-26-23)17-22(30)24(18)25(31)33-14-6-4-10-21(20)29/h1,3-5,8,10-12,16-17,20,28,30H,2,6-7,9,13-15H2,(H,26,27)/b8-1+,10-4-/t20-/m0/s1
InChIKeyLKNUSOCJCDIELO-JUIGNLMUSA-N
MW452.51 g/mol
LogP3.51
Rot. Bonds6

About (6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 58750162) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID58750162
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name(6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESO=C1OCC/C=C\C(=O)[C@@H](O)CC/C=C/c2cc(OCCCNc3ccccn3)cc(O)c21
InChIInChI=1S/C25H28N2O6/c28-20-9-2-1-8-18-16-19(32-15-7-13-27-23-11-3-5-12-26-23)17-22(30)24(18)25(31)33-14-6-4-10-21(20)29/h1,3-5,8,10-12,16-17,20,28,30H,2,6-7,9,13-15H2,(H,26,27)/b8-1+,10-4-/t20-/m0/s1
InChIKeyLKNUSOCJCDIELO-JUIGNLMUSA-N
XLogP3.51
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

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Related Compounds

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6-(3-Isopropoxy-5-phenethyloxy-benzoylamino)-nicotinic acid
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(S)-6-(3-isopropoxy-5-(1-phenylpropan-2-yloxy)benzamido)nicotinic acid
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(R)-6-(3-isopropoxy-5-(1-phenylpropan-2-yloxy)benzamido)nicotinic acid
CID 44410910
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(pyridin-2-ylamino)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888691

Frequently Asked Questions

What is the IUPAC name of (6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 58750162) is (6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is O=C1OCC/C=C\C(=O)[C@@H](O)CC/C=C/c2cc(OCCCNc3ccccn3)cc(O)c21.
What is the InChIKey of (6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is LKNUSOCJCDIELO-JUIGNLMUSA-N. The full InChI is InChI=1S/C25H28N2O6/c28-20-9-2-1-8-18-16-19(32-15-7-13-27-23-11-3-5-12-26-23)17-22(30)24(18)25(31)33-14-6-4-10-21(20)29/h1,3-5,8,10-12,16-17,20,28,30H,2,6-7,9,13-15H2,(H,26,27)/b8-1+,10-4-/t20-/m0/s1.
What are the key properties of (6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 452.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9S,12E)-9,18-dihydroxy-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 58750162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).