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

C23H31NO7 — CID 46888689

IUPAC(4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-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(OCCN(C)C)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C23H31NO7/c1-14-8-9-19(26)22(28)18(25)7-5-6-16-12-17(30-11-10-24(3)4)13-20(27)21(16)23(29)31-15(14)2/h5-6,8-9,12-15,18,22,25,27-28H,7,10-11H2,1-4H3/b6-5+,9-8-/t14-,15+,18+,22+/m1/s1
InChIKeyZKTVYIBITZIZSJ-LVTZVRMWSA-N
MW433.50 g/mol
LogP1.78
Rot. Bonds4

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

(4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 46888689) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-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)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID46888689
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name(4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-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(OCCN(C)C)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C23H31NO7/c1-14-8-9-19(26)22(28)18(25)7-5-6-16-12-17(30-11-10-24(3)4)13-20(27)21(16)23(29)31-15(14)2/h5-6,8-9,12-15,18,22,25,27-28H,7,10-11H2,1-4H3/b6-5+,9-8-/t14-,15+,18+,22+/m1/s1
InChIKeyZKTVYIBITZIZSJ-LVTZVRMWSA-N
XLogP1.78
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-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)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-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)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 46888689) is (4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-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)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-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)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-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(OCCN(C)C)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is ZKTVYIBITZIZSJ-LVTZVRMWSA-N. The full InChI is InChI=1S/C23H31NO7/c1-14-8-9-19(26)22(28)18(25)7-5-6-16-12-17(30-11-10-24(3)4)13-20(27)21(16)23(29)31-15(14)2/h5-6,8-9,12-15,18,22,25,27-28H,7,10-11H2,1-4H3/b6-5+,9-8-/t14-,15+,18+,22+/m1/s1.
What are the key properties of (4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 433.50 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 46888689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).