(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

C26H30F3NO5 — CID 118177765

IUPAC(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1Oc1ccc(C(F)(F)F)cn1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C26H30F3NO5/c1-12-9-24-13(2)7-17-19(23(17,3)4)16(21(24)33)8-14(11-31)20(32)25(24,34)22(12)35-18-6-5-15(10-30-18)26(27,28)29/h5-6,8-10,13,16-17,19-20,22,31-32,34H,7,11H2,1-4H3/t13-,16+,17-,19+,20-,22+,24+,25+/m1/s1
InChIKeyZMYSZYAUTXOMGX-RNHILABJSA-N
MW493.52 g/mol
LogP3.32
Rot. Bonds3

About (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (PubChem CID 118177765) has the molecular formula C26H30F3NO5 and a molecular weight of 493.52 g/mol. Its IUPAC name is (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.

Molecular Properties

Compound Name(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
PubChem CID118177765
Molecular FormulaC26H30F3NO5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC Name(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1Oc1ccc(C(F)(F)F)cn1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C26H30F3NO5/c1-12-9-24-13(2)7-17-19(23(17,3)4)16(21(24)33)8-14(11-31)20(32)25(24,34)22(12)35-18-6-5-15(10-30-18)26(27,28)29/h5-6,8-10,13,16-17,19-20,22,31-32,34H,7,11H2,1-4H3/t13-,16+,17-,19+,20-,22+,24+,25+/m1/s1
InChIKeyZMYSZYAUTXOMGX-RNHILABJSA-N
XLogP3.32
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The IUPAC name of (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (CID 118177765) is (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.
What is the SMILES notation for (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The canonical SMILES for (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1Oc1ccc(C(F)(F)F)cn1)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The InChIKey is ZMYSZYAUTXOMGX-RNHILABJSA-N. The full InChI is InChI=1S/C26H30F3NO5/c1-12-9-24-13(2)7-17-19(23(17,3)4)16(21(24)33)8-14(11-31)20(32)25(24,34)22(12)35-18-6-5-15(10-30-18)26(27,28)29/h5-6,8-10,13,16-17,19-20,22,31-32,34H,7,11H2,1-4H3/t13-,16+,17-,19+,20-,22+,24+,25+/m1/s1.
What are the key properties of (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one has a molecular weight of 493.52 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is sourced from PubChem (CID 118177765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).