[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide

C52H76N2O11 — CID 176514991

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O.C[C@H](/C=C/C=C/C(=O)NO)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C36H56O8.C16H20N2O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40;1-12(6-4-5-7-15(19)17-21)16(20)13-8-10-14(11-9-13)18(2)3/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3;4-12,21H,1-3H3,(H,17,19)/b;6-4+,7-5+/t24-,27+,28-,30-,32-,34-,35-,36-;12-/m11/s1
InChIKeyXWCZLYTWQRKMSR-MLRRZZDBSA-N
MW905.18 g/mol
LogP7.94
Rot. Bonds21

About [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide

[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide (PubChem CID 176514991) has the molecular formula C52H76N2O11 and a molecular weight of 905.18 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide
PubChem CID176514991
Molecular FormulaC52H76N2O11
Molecular Weight905.18 g/mol
Exact Mass904.54
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O.C[C@H](/C=C/C=C/C(=O)NO)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C36H56O8.C16H20N2O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40;1-12(6-4-5-7-15(19)17-21)16(20)13-8-10-14(11-9-13)18(2)3/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3;4-12,21H,1-3H3,(H,17,19)/b;6-4+,7-5+/t24-,27+,28-,30-,32-,34-,35-,36-;12-/m11/s1
InChIKeyXWCZLYTWQRKMSR-MLRRZZDBSA-N
XLogP7.94
TPSA200.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.18
LogP ≤ 57.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(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 [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide (CID 176514991) is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide is CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O.C[C@H](/C=C/C=C/C(=O)NO)C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide?
The InChIKey is XWCZLYTWQRKMSR-MLRRZZDBSA-N. The full InChI is InChI=1S/C36H56O8.C16H20N2O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40;1-12(6-4-5-7-15(19)17-21)16(20)13-8-10-14(11-9-13)18(2)3/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3;4-12,21H,1-3H3,(H,17,19)/b;6-4+,7-5+/t24-,27+,28-,30-,32-,34-,35-,36-;12-/m11/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide?
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide has a molecular weight of 905.18 g/mol, XLogP of 7.94, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate;(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-6-methyl-7-oxohepta-2,4-dienamide is sourced from PubChem (CID 176514991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).