N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide

C35H51NO9 — CID 143613332

IUPACN-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide
SMILESCOC[C@H]1CC[C@@H]2/C1=C\C1(C)CCC(C(C)CO)=C1[C@@H](OC1OC(CNC(=O)c3ccccc3)C(O)C(O)C1O)C(O)CC2C
InChIInChI=1S/C35H51NO9/c1-19-14-26(38)32(28-24(20(2)17-37)12-13-35(28,3)15-25-22(18-43-4)10-11-23(19)25)45-34-31(41)30(40)29(39)27(44-34)16-36-33(42)21-8-6-5-7-9-21/h5-9,15,19-20,22-23,26-27,29-32,34,37-41H,10-14,16-18H2,1-4H3,(H,36,42)/b25-15-/t19?,20?,22-,23+,26?,27?,29?,30?,31?,32+,34?,35?/m1/s1
InChIKeyJJQYYPRRJUDJJF-HMWLXIAGSA-N
MW629.79 g/mol
LogP2.33
Rot. Bonds9

About N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide

N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide (PubChem CID 143613332) has the molecular formula C35H51NO9 and a molecular weight of 629.79 g/mol. Its IUPAC name is N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide
PubChem CID143613332
Molecular FormulaC35H51NO9
Molecular Weight629.79 g/mol
Exact Mass629.36
IUPAC NameN-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide
SMILESCOC[C@H]1CC[C@@H]2/C1=C\C1(C)CCC(C(C)CO)=C1[C@@H](OC1OC(CNC(=O)c3ccccc3)C(O)C(O)C1O)C(O)CC2C
InChIInChI=1S/C35H51NO9/c1-19-14-26(38)32(28-24(20(2)17-37)12-13-35(28,3)15-25-22(18-43-4)10-11-23(19)25)45-34-31(41)30(40)29(39)27(44-34)16-36-33(42)21-8-6-5-7-9-21/h5-9,15,19-20,22-23,26-27,29-32,34,37-41H,10-14,16-18H2,1-4H3,(H,36,42)/b25-15-/t19?,20?,22-,23+,26?,27?,29?,30?,31?,32+,34?,35?/m1/s1
InChIKeyJJQYYPRRJUDJJF-HMWLXIAGSA-N
XLogP2.33
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide?
The IUPAC name of N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide (CID 143613332) is N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide?
The canonical SMILES for N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide is COC[C@H]1CC[C@@H]2/C1=C\C1(C)CCC(C(C)CO)=C1[C@@H](OC1OC(CNC(=O)c3ccccc3)C(O)C(O)C1O)C(O)CC2C.
What is the InChIKey of N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide?
The InChIKey is JJQYYPRRJUDJJF-HMWLXIAGSA-N. The full InChI is InChI=1S/C35H51NO9/c1-19-14-26(38)32(28-24(20(2)17-37)12-13-35(28,3)15-25-22(18-43-4)10-11-23(19)25)45-34-31(41)30(40)29(39)27(44-34)16-36-33(42)21-8-6-5-7-9-21/h5-9,15,19-20,22-23,26-27,29-32,34,37-41H,10-14,16-18H2,1-4H3,(H,36,42)/b25-15-/t19?,20?,22-,23+,26?,27?,29?,30?,31?,32+,34?,35?/m1/s1.
What are the key properties of N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide?
N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide has a molecular weight of 629.79 g/mol, XLogP of 2.33, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,4,5-trihydroxy-6-[[(1E,8R,12S,15S)-9-hydroxy-6-(1-hydroxypropan-2-yl)-15-(methoxymethyl)-3,11-dimethyl-8-tricyclo[10.3.0.03,7]pentadeca-1,6-dienyl]oxy]oxan-2-yl]methyl]benzamide is sourced from PubChem (CID 143613332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).