[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate

C30H42N2O6 — CID 130293746

IUPAC[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)nn(C(C)(C)C)c1C)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C30H42N2O6/c1-14-12-29-15(2)10-20-22(28(20,8)9)19(24(29)35)11-18(13-33)23(34)30(29,37)25(14)38-26(36)21-16(3)31-32(17(21)4)27(5,6)7/h11-12,15,19-20,22-23,25,33-34,37H,10,13H2,1-9H3/t15?,19-,20+,22-,23+,25-,29?,30-/m0/s1
InChIKeyHVQDVZGQHGALGR-DCTXSEEMSA-N
MW526.67 g/mol
LogP3.25
Rot. Bonds3

About [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate

[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 130293746) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol. Its IUPAC name is [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID130293746
Molecular FormulaC30H42N2O6
Molecular Weight526.67 g/mol
Exact Mass526.30
IUPAC Name[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)nn(C(C)(C)C)c1C)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C30H42N2O6/c1-14-12-29-15(2)10-20-22(28(20,8)9)19(24(29)35)11-18(13-33)23(34)30(29,37)25(14)38-26(36)21-16(3)31-32(17(21)4)27(5,6)7/h11-12,15,19-20,22-23,25,33-34,37H,10,13H2,1-9H3/t15?,19-,20+,22-,23+,25-,29?,30-/m0/s1
InChIKeyHVQDVZGQHGALGR-DCTXSEEMSA-N
XLogP3.25
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate (CID 130293746) is [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate is CC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)nn(C(C)(C)C)c1C)[C@H]1[C@@H](CC3C)C1(C)C.
What is the InChIKey of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is HVQDVZGQHGALGR-DCTXSEEMSA-N. The full InChI is InChI=1S/C30H42N2O6/c1-14-12-29-15(2)10-20-22(28(20,8)9)19(24(29)35)11-18(13-33)23(34)30(29,37)25(14)38-26(36)21-16(3)31-32(17(21)4)27(5,6)7/h11-12,15,19-20,22-23,25,33-34,37H,10,13H2,1-9H3/t15?,19-,20+,22-,23+,25-,29?,30-/m0/s1.
What are the key properties of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate?
[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 526.67 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 130293746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).