(1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol

C27H26F3N3O2 — CID 139555084

IUPAC(1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C27H26F3N3O2/c1-15-11-25-14-26(15,35)10-9-20(25)19-7-8-23(34)16(2)24(19)21(25)12-33-13-22(31-32-33)17-3-5-18(6-4-17)27(28,29)30/h3-8,13,20-21,34-35H,1,9-12,14H2,2H3/t20-,21-,25-,26-/m0/s1
InChIKeyGORAMVYUGFWRBB-KCXKOMAXSA-N
MW481.52 g/mol
LogP5.72
Rot. Bonds3

About (1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol

(1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol (PubChem CID 139555084) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is (1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol.

Molecular Properties

Compound Name(1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol
PubChem CID139555084
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C27H26F3N3O2/c1-15-11-25-14-26(15,35)10-9-20(25)19-7-8-23(34)16(2)24(19)21(25)12-33-13-22(31-32-33)17-3-5-18(6-4-17)27(28,29)30/h3-8,13,20-21,34-35H,1,9-12,14H2,2H3/t20-,21-,25-,26-/m0/s1
InChIKeyGORAMVYUGFWRBB-KCXKOMAXSA-N
XLogP5.72
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol?
The IUPAC name of (1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol (CID 139555084) is (1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol.
What is the SMILES notation for (1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol?
The canonical SMILES for (1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol is C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of (1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol?
The InChIKey is GORAMVYUGFWRBB-KCXKOMAXSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-15-11-25-14-26(15,35)10-9-20(25)19-7-8-23(34)16(2)24(19)21(25)12-33-13-22(31-32-33)17-3-5-18(6-4-17)27(28,29)30/h3-8,13,20-21,34-35H,1,9-12,14H2,2H3/t20-,21-,25-,26-/m0/s1.
What are the key properties of (1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol?
(1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol has a molecular weight of 481.52 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,12S)-4-methyl-13-methylidene-2-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]tetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-5,12-diol is sourced from PubChem (CID 139555084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).