(4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C24H30N2O7 — CID 121367041

IUPAC(4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILES[H]/N=C1\C=C\C[C@H](OCC(=O)N2CCOCC2)/C=C/C[C@@H](C)OC(=O)c2c(O)cc(O)cc2C1
InChIInChI=1S/C24H30N2O7/c1-16-4-2-6-20(32-15-22(29)26-8-10-31-11-9-26)7-3-5-18(25)12-17-13-19(27)14-21(28)23(17)24(30)33-16/h2-3,5-6,13-14,16,20,25,27-28H,4,7-12,15H2,1H3/b5-3+,6-2+,25-18+/t16-,20-/m1/s1
InChIKeyVHMXVHMPABPXSV-LCEWLTBZSA-N
MW458.51 g/mol
LogP2.36
Rot. Bonds3

About (4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 121367041) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is (4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID121367041
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name(4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILES[H]/N=C1\C=C\C[C@H](OCC(=O)N2CCOCC2)/C=C/C[C@@H](C)OC(=O)c2c(O)cc(O)cc2C1
InChIInChI=1S/C24H30N2O7/c1-16-4-2-6-20(32-15-22(29)26-8-10-31-11-9-26)7-3-5-18(25)12-17-13-19(27)14-21(28)23(17)24(30)33-16/h2-3,5-6,13-14,16,20,25,27-28H,4,7-12,15H2,1H3/b5-3+,6-2+,25-18+/t16-,20-/m1/s1
InChIKeyVHMXVHMPABPXSV-LCEWLTBZSA-N
XLogP2.36
TPSA129.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one with MolForge

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Related Compounds

(4R,6E,10E,12E)-16,18-dihydroxy-4,8-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421958
(4R,8R)-8,16,18-trihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 123824551
(4R,8S)-8-amino-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 123511251
(4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 129281375
(4R,6E,10E,12E)-16,18-dihydroxy-4,10-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58422006
[(4R,6E,8R,10E,12E)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl]oxymethylphosphonic acid
CID 58373240
16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 76781934
(6E,10E,12Z)-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 58421887
(6E,10E)-16,18-dihydroxy-12-imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 121367043
[(4R,6E,8R,10E,12Z)-18-hydroxy-4,8-dimethyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-16-yl] dihydrogen phosphate
CID 123246164
(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91567393
(6E,10E)-16,18-dihydroxy-8-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 149073200

Frequently Asked Questions

What is the IUPAC name of (4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 121367041) is (4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is [H]/N=C1\C=C\C[C@H](OCC(=O)N2CCOCC2)/C=C/C[C@@H](C)OC(=O)c2c(O)cc(O)cc2C1.
What is the InChIKey of (4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is VHMXVHMPABPXSV-LCEWLTBZSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-16-4-2-6-20(32-15-22(29)26-8-10-31-11-9-26)7-3-5-18(25)12-17-13-19(27)14-21(28)23(17)24(30)33-16/h2-3,5-6,13-14,16,20,25,27-28H,4,7-12,15H2,1H3/b5-3+,6-2+,25-18+/t16-,20-/m1/s1.
What are the key properties of (4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 458.51 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6E,8S,10E)-16,18-dihydroxy-12-imino-4-methyl-8-(2-morpholin-4-yl-2-oxoethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 121367041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).