[(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-3-[4-(trifluoromethyl)phenyl]propanoate

C30H36F3NO6 — CID 167271652

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-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)Cc5ccc(C(F)(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C30H36F3NO6/c1-15-9-22-27(38,24(15)36)13-18(14-35)10-20-23-26(3,4)28(23,12-16(2)29(20,22)39)40-25(37)21(34)11-17-5-7-19(8-6-17)30(31,32)33/h5-10,16,20-23,35,38-39H,11-14,34H2,1-4H3/t16-,20+,21+,22-,23-,27-,28+,29-/m1/s1
InChIKeyJZJTVTYCFQPVEM-MUJXGLAESA-N
MW563.61 g/mol
LogP3.10
Rot. Bonds5

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-3-[4-(trifluoromethyl)phenyl]propanoate

[(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-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 167271652) has the molecular formula C30H36F3NO6 and a molecular weight of 563.61 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-3-[4-(trifluoromethyl)phenyl]propanoate.

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-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID167271652
Molecular FormulaC30H36F3NO6
Molecular Weight563.61 g/mol
Exact Mass563.25
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-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)Cc5ccc(C(F)(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C30H36F3NO6/c1-15-9-22-27(38,24(15)36)13-18(14-35)10-20-23-26(3,4)28(23,12-16(2)29(20,22)39)40-25(37)21(34)11-17-5-7-19(8-6-17)30(31,32)33/h5-10,16,20-23,35,38-39H,11-14,34H2,1-4H3/t16-,20+,21+,22-,23-,27-,28+,29-/m1/s1
InChIKeyJZJTVTYCFQPVEM-MUJXGLAESA-N
XLogP3.10
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 53.10
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-3-[4-(trifluoromethyl)phenyl]propanoate with MolForge

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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-3-[4-(trifluoromethyl)phenyl]propanoate?
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-3-[4-(trifluoromethyl)phenyl]propanoate (CID 167271652) 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-3-[4-(trifluoromethyl)phenyl]propanoate.
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-3-[4-(trifluoromethyl)phenyl]propanoate?
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-3-[4-(trifluoromethyl)phenyl]propanoate is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)Cc5ccc(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-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is JZJTVTYCFQPVEM-MUJXGLAESA-N. The full InChI is InChI=1S/C30H36F3NO6/c1-15-9-22-27(38,24(15)36)13-18(14-35)10-20-23-26(3,4)28(23,12-16(2)29(20,22)39)40-25(37)21(34)11-17-5-7-19(8-6-17)30(31,32)33/h5-10,16,20-23,35,38-39H,11-14,34H2,1-4H3/t16-,20+,21+,22-,23-,27-,28+,29-/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-3-[4-(trifluoromethyl)phenyl]propanoate?
[(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-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 563.61 g/mol, XLogP of 3.10, 5 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-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 167271652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).