[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate

C31H38F3NO6 — CID 167271655

IUPAC[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)CCc5ccc(C(F)(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C31H38F3NO6/c1-16-11-23-28(39,25(16)37)14-19(15-36)12-21-24-27(3,4)29(24,13-17(2)30(21,23)40)41-26(38)22(35)10-7-18-5-8-20(9-6-18)31(32,33)34/h5-6,8-9,11-12,17,21-24,36,39-40H,7,10,13-15,35H2,1-4H3/t17-,21+,22+,23-,24-,28-,29+,30-/m1/s1
InChIKeySHANOXNOFKDQFI-XHMREQQQSA-N
MW577.64 g/mol
LogP3.49
Rot. Bonds6

About [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate

[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 167271655) has the molecular formula C31H38F3NO6 and a molecular weight of 577.64 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID167271655
Molecular FormulaC31H38F3NO6
Molecular Weight577.64 g/mol
Exact Mass577.27
IUPAC Name[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)CCc5ccc(C(F)(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C31H38F3NO6/c1-16-11-23-28(39,25(16)37)14-19(15-36)12-21-24-27(3,4)29(24,13-17(2)30(21,23)40)41-26(38)22(35)10-7-18-5-8-20(9-6-18)31(32,33)34/h5-6,8-9,11-12,17,21-24,36,39-40H,7,10,13-15,35H2,1-4H3/t17-,21+,22+,23-,24-,28-,29+,30-/m1/s1
InChIKeySHANOXNOFKDQFI-XHMREQQQSA-N
XLogP3.49
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate 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 [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate (CID 167271655) is [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)CCc5ccc(C(F)(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.
What is the InChIKey of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is SHANOXNOFKDQFI-XHMREQQQSA-N. The full InChI is InChI=1S/C31H38F3NO6/c1-16-11-23-28(39,25(16)37)14-19(15-36)12-21-24-27(3,4)29(24,13-17(2)30(21,23)40)41-26(38)22(35)10-7-18-5-8-20(9-6-18)31(32,33)34/h5-6,8-9,11-12,17,21-24,36,39-40H,7,10,13-15,35H2,1-4H3/t17-,21+,22+,23-,24-,28-,29+,30-/m1/s1.
What are the key properties of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate?
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 577.64 g/mol, XLogP of 3.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-amino-4-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 167271655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).