(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C25H33NO8 — CID 46888692

IUPAC(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCN3CCOCC3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C25H33NO8/c1-16-6-7-21(28)24(30)20(27)5-3-4-18-14-19(33-13-10-26-8-11-32-12-9-26)15-22(29)23(18)25(31)34-17(16)2/h3-4,6-7,14-17,20,24,27,29-30H,5,8-13H2,1-2H3/b4-3+,7-6-/t16-,17+,20+,24+/m1/s1
InChIKeyUJFWLTXTEOTYIM-HFFLNOLGSA-N
MW475.54 g/mol
LogP1.55
Rot. Bonds4

About (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 46888692) has the molecular formula C25H33NO8 and a molecular weight of 475.54 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID46888692
Molecular FormulaC25H33NO8
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCN3CCOCC3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C25H33NO8/c1-16-6-7-21(28)24(30)20(27)5-3-4-18-14-19(33-13-10-26-8-11-32-12-9-26)15-22(29)23(18)25(31)34-17(16)2/h3-4,6-7,14-17,20,24,27,29-30H,5,8-13H2,1-2H3/b4-3+,7-6-/t16-,17+,20+,24+/m1/s1
InChIKeyUJFWLTXTEOTYIM-HFFLNOLGSA-N
XLogP1.55
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 46888692) is (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCN3CCOCC3)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is UJFWLTXTEOTYIM-HFFLNOLGSA-N. The full InChI is InChI=1S/C25H33NO8/c1-16-6-7-21(28)24(30)20(27)5-3-4-18-14-19(33-13-10-26-8-11-32-12-9-26)15-22(29)23(18)25(31)34-17(16)2/h3-4,6-7,14-17,20,24,27,29-30H,5,8-13H2,1-2H3/b4-3+,7-6-/t16-,17+,20+,24+/m1/s1.
What are the key properties of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 475.54 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 46888692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).