[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide

C38H50N2O9 — CID 176515037

IUPAC[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide
SMILESCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.C[C@H](/C=C/C=C/C(=O)NO)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H30O6.C16H20N2O3/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27;1-12(6-4-5-7-15(19)17-21)16(20)13-8-10-14(11-9-13)18(2)3/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3;4-12,21H,1-3H3,(H,17,19)/b;6-4+,7-5+/t12-,15+,16-,17-,20-,21+,22-;12-/m11/s1
InChIKeyRZIMHIKANXGOQG-KYIDDKGKSA-N
MW678.82 g/mol
LogP3.72
Rot. Bonds8

About [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide

[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide (PubChem CID 176515037) has the molecular formula C38H50N2O9 and a molecular weight of 678.82 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide
PubChem CID176515037
Molecular FormulaC38H50N2O9
Molecular Weight678.82 g/mol
Exact Mass678.35
IUPAC Name[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide
SMILESCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.C[C@H](/C=C/C=C/C(=O)NO)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H30O6.C16H20N2O3/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27;1-12(6-4-5-7-15(19)17-21)16(20)13-8-10-14(11-9-13)18(2)3/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3;4-12,21H,1-3H3,(H,17,19)/b;6-4+,7-5+/t12-,15+,16-,17-,20-,21+,22-;12-/m11/s1
InChIKeyRZIMHIKANXGOQG-KYIDDKGKSA-N
XLogP3.72
TPSA173.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.82
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide?
The IUPAC name of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide (CID 176515037) is [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide.
What is the SMILES notation for [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide?
The canonical SMILES for [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide is CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.C[C@H](/C=C/C=C/C(=O)NO)C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide?
The InChIKey is RZIMHIKANXGOQG-KYIDDKGKSA-N. The full InChI is InChI=1S/C22H30O6.C16H20N2O3/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27;1-12(6-4-5-7-15(19)17-21)16(20)13-8-10-14(11-9-13)18(2)3/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3;4-12,21H,1-3H3,(H,17,19)/b;6-4+,7-5+/t12-,15+,16-,17-,20-,21+,22-;12-/m11/s1.
What are the key properties of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide?
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide has a molecular weight of 678.82 g/mol, XLogP of 3.72, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide is sourced from PubChem (CID 176515037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).