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

C24H28N2O7 — CID 59467250

IUPAC(4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-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(O)C(O)C/C=C/c2cc(OCCn3ccnc3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C24H28N2O7/c1-15-6-7-20(28)23(30)19(27)5-3-4-17-12-18(32-11-10-26-9-8-25-14-26)13-21(29)22(17)24(31)33-16(15)2/h3-4,6-9,12-16,19,23,27,29-30H,5,10-11H2,1-2H3/b4-3+,7-6-/t15-,16+,19?,23?/m1/s1
InChIKeyMMEMFLAUBZHAOW-QIVRSOCBSA-N
MW456.50 g/mol
LogP2.11
Rot. Bonds4

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

(4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 59467250) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is (4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-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,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID59467250
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name(4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-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(O)C(O)C/C=C/c2cc(OCCn3ccnc3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C24H28N2O7/c1-15-6-7-20(28)23(30)19(27)5-3-4-17-12-18(32-11-10-26-9-8-25-14-26)13-21(29)22(17)24(31)33-16(15)2/h3-4,6-9,12-16,19,23,27,29-30H,5,10-11H2,1-2H3/b4-3+,7-6-/t15-,16+,19?,23?/m1/s1
InChIKeyMMEMFLAUBZHAOW-QIVRSOCBSA-N
XLogP2.11
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-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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Related Compounds

(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-[4-(1H-imidazol-2-yl)butoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304964
5-[(E)-3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one;5-[(E)-3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-(2-imidazol-1-ylethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one;(2E,5S,9R,11Z,13R,14S)-18-hydroxy-20-(2-imidazol-1-ylethoxy)-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;5-[(E)-3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-(2-imidazol-1-ylethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one;2-imidazol-1-ylethanol;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 159933279
methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate
CID 173478198
(6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750184
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59466782
(4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
CID 58304979
CID 160908593
CID 160908593
(4S,6Z,10S,12E)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 163462212
(4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one
CID 143752242
(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 126636627
(4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 10238039
3-[(2E,5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-1,3-oxazolidin-2-one;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-oxo-1,3-oxazolidin-3-yl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 157096299

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-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,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 59467250) is (4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-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,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-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,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-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(O)C(O)C/C=C/c2cc(OCCn3ccnc3)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is MMEMFLAUBZHAOW-QIVRSOCBSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-15-6-7-20(28)23(30)19(27)5-3-4-17-12-18(32-11-10-26-9-8-25-14-26)13-21(29)22(17)24(31)33-16(15)2/h3-4,6-9,12-16,19,23,27,29-30H,5,10-11H2,1-2H3/b4-3+,7-6-/t15-,16+,19?,23?/m1/s1.
What are the key properties of (4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 456.50 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 59467250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).