[(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate

C25H31NO6 — CID 130293774

IUPAC[(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate
SMILESCC1=C[C@@]23CC[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1cccn1C)C3=O)C4(C)C
InChIInChI=1S/C25H31NO6/c1-13-11-24-8-7-16-18(23(16,2)3)15(20(24)29)10-14(12-27)19(28)25(24,31)21(13)32-22(30)17-6-5-9-26(17)4/h5-6,9-11,15-16,18-19,21,27-28,31H,7-8,12H2,1-4H3/t15-,16+,18-,19+,21-,24+,25-/m0/s1
InChIKeyKHDUQGDKKOGPLR-JZZNHOBFSA-N
MW441.52 g/mol
LogP1.77
Rot. Bonds3

About [(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate

[(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate (PubChem CID 130293774) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate
PubChem CID130293774
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name[(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate
SMILESCC1=C[C@@]23CC[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1cccn1C)C3=O)C4(C)C
InChIInChI=1S/C25H31NO6/c1-13-11-24-8-7-16-18(23(16,2)3)15(20(24)29)10-14(12-27)19(28)25(24,31)21(13)32-22(30)17-6-5-9-26(17)4/h5-6,9-11,15-16,18-19,21,27-28,31H,7-8,12H2,1-4H3/t15-,16+,18-,19+,21-,24+,25-/m0/s1
InChIKeyKHDUQGDKKOGPLR-JZZNHOBFSA-N
XLogP1.77
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate (CID 130293774) is [(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate is CC1=C[C@@]23CC[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1cccn1C)C3=O)C4(C)C.
What is the InChIKey of [(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is KHDUQGDKKOGPLR-JZZNHOBFSA-N. The full InChI is InChI=1S/C25H31NO6/c1-13-11-24-8-7-16-18(23(16,2)3)15(20(24)29)10-14(12-27)19(28)25(24,31)21(13)32-22(30)17-6-5-9-26(17)4/h5-6,9-11,15-16,18-19,21,27-28,31H,7-8,12H2,1-4H3/t15-,16+,18-,19+,21-,24+,25-/m0/s1.
What are the key properties of [(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate?
[(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 130293774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).