[(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;N'-hydroxy-N-phenyloctanediamide

C36H50N2O9 — CID 176515017

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;N'-hydroxy-N-phenyloctanediamide
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.O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIInChI=1S/C22H30O6.C14H20N2O3/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;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3;3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/t12-,15+,16-,17-,20-,21+,22-;/m1./s1
InChIKeyOFOAIHDBLLXNKI-RLSSAPTISA-N
MW654.80 g/mol
LogP4.00
Rot. Bonds10

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;N'-hydroxy-N-phenyloctanediamide

[(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;N'-hydroxy-N-phenyloctanediamide (PubChem CID 176515017) has the molecular formula C36H50N2O9 and a molecular weight of 654.80 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;N'-hydroxy-N-phenyloctanediamide.

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;N'-hydroxy-N-phenyloctanediamide
PubChem CID176515017
Molecular FormulaC36H50N2O9
Molecular Weight654.80 g/mol
Exact Mass654.35
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;N'-hydroxy-N-phenyloctanediamide
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.O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIInChI=1S/C22H30O6.C14H20N2O3/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;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3;3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/t12-,15+,16-,17-,20-,21+,22-;/m1./s1
InChIKeyOFOAIHDBLLXNKI-RLSSAPTISA-N
XLogP4.00
TPSA182.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 54.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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': 'Oxygen-nitrogen_single_bond', '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;N'-hydroxy-N-phenyloctanediamide with MolForge

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Related Compounds

Pma + tsa
CID 176514991
Prostratin + TSA
CID 176515037
Pma + saha
CID 176515065
[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate
CID 173339370
[(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] N-phenylcarbamate
CID 50901961

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;N'-hydroxy-N-phenyloctanediamide?
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;N'-hydroxy-N-phenyloctanediamide (CID 176515017) 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;N'-hydroxy-N-phenyloctanediamide.
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;N'-hydroxy-N-phenyloctanediamide?
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;N'-hydroxy-N-phenyloctanediamide 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.O=C(CCCCCCC(=O)Nc1ccccc1)NO.
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;N'-hydroxy-N-phenyloctanediamide?
The InChIKey is OFOAIHDBLLXNKI-RLSSAPTISA-N. The full InChI is InChI=1S/C22H30O6.C14H20N2O3/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;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3;3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/t12-,15+,16-,17-,20-,21+,22-;/m1./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;N'-hydroxy-N-phenyloctanediamide?
[(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;N'-hydroxy-N-phenyloctanediamide has a molecular weight of 654.80 g/mol, XLogP of 4.00, 10 rotatable bonds, 6 hydrogen bond donors, and 9 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;N'-hydroxy-N-phenyloctanediamide is sourced from PubChem (CID 176515017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).