[(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;N'-hydroxy-N-phenyloctanediamide

C50H76N2O11 — CID 176515065

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;N'-hydroxy-N-phenyloctanediamide
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.O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIInChI=1S/C36H56O8.C14H20N2O3/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;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3;3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/t24-,27+,28-,30-,32-,34-,35-,36-;/m1./s1
InChIKeyHUOXBVXDKMYRJI-NTWNIFIDSA-N
MW881.16 g/mol
LogP8.22
Rot. Bonds23

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;N'-hydroxy-N-phenyloctanediamide

[(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;N'-hydroxy-N-phenyloctanediamide (PubChem CID 176515065) has the molecular formula C50H76N2O11 and a molecular weight of 881.16 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;N'-hydroxy-N-phenyloctanediamide.

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;N'-hydroxy-N-phenyloctanediamide
PubChem CID176515065
Molecular FormulaC50H76N2O11
Molecular Weight881.16 g/mol
Exact Mass880.54
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;N'-hydroxy-N-phenyloctanediamide
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.O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIInChI=1S/C36H56O8.C14H20N2O3/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;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3;3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/t24-,27+,28-,30-,32-,34-,35-,36-;/m1./s1
InChIKeyHUOXBVXDKMYRJI-NTWNIFIDSA-N
XLogP8.22
TPSA208.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500881.16
LogP ≤ 58.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 [(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;N'-hydroxy-N-phenyloctanediamide 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;N'-hydroxy-N-phenyloctanediamide?
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;N'-hydroxy-N-phenyloctanediamide (CID 176515065) 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;N'-hydroxy-N-phenyloctanediamide.
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;N'-hydroxy-N-phenyloctanediamide?
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;N'-hydroxy-N-phenyloctanediamide 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.O=C(CCCCCCC(=O)Nc1ccccc1)NO.
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;N'-hydroxy-N-phenyloctanediamide?
The InChIKey is HUOXBVXDKMYRJI-NTWNIFIDSA-N. The full InChI is InChI=1S/C36H56O8.C14H20N2O3/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;17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3;3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)/t24-,27+,28-,30-,32-,34-,35-,36-;/m1./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;N'-hydroxy-N-phenyloctanediamide?
[(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;N'-hydroxy-N-phenyloctanediamide has a molecular weight of 881.16 g/mol, XLogP of 8.22, 23 rotatable bonds, 6 hydrogen bond donors, and 11 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;N'-hydroxy-N-phenyloctanediamide is sourced from PubChem (CID 176515065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).