[(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-8-[4-(trifluoromethyl)phenyl]octanoate

C35H46F3NO6 — CID 167271764

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-8-[4-(trifluoromethyl)phenyl]octanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)CCCCCCc5ccc(C(F)(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C35H46F3NO6/c1-20-15-27-32(43,29(20)41)18-23(19-40)16-25-28-31(3,4)33(28,17-21(2)34(25,27)44)45-30(42)26(39)10-8-6-5-7-9-22-11-13-24(14-12-22)35(36,37)38/h11-16,21,25-28,40,43-44H,5-10,17-19,39H2,1-4H3/t21-,25+,26+,27-,28-,32-,33+,34-/m1/s1
InChIKeyXGPRWRGAQUSVLE-WSJWWAHUSA-N
MW633.75 g/mol
LogP5.05
Rot. Bonds10

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-8-[4-(trifluoromethyl)phenyl]octanoate

[(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-8-[4-(trifluoromethyl)phenyl]octanoate (PubChem CID 167271764) has the molecular formula C35H46F3NO6 and a molecular weight of 633.75 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-8-[4-(trifluoromethyl)phenyl]octanoate.

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-8-[4-(trifluoromethyl)phenyl]octanoate
PubChem CID167271764
Molecular FormulaC35H46F3NO6
Molecular Weight633.75 g/mol
Exact Mass633.33
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-8-[4-(trifluoromethyl)phenyl]octanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)CCCCCCc5ccc(C(F)(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C35H46F3NO6/c1-20-15-27-32(43,29(20)41)18-23(19-40)16-25-28-31(3,4)33(28,17-21(2)34(25,27)44)45-30(42)26(39)10-8-6-5-7-9-22-11-13-24(14-12-22)35(36,37)38/h11-16,21,25-28,40,43-44H,5-10,17-19,39H2,1-4H3/t21-,25+,26+,27-,28-,32-,33+,34-/m1/s1
InChIKeyXGPRWRGAQUSVLE-WSJWWAHUSA-N
XLogP5.05
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-8-[4-(trifluoromethyl)phenyl]octanoate 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-8-[4-(trifluoromethyl)phenyl]octanoate?
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-8-[4-(trifluoromethyl)phenyl]octanoate (CID 167271764) 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-8-[4-(trifluoromethyl)phenyl]octanoate.
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-8-[4-(trifluoromethyl)phenyl]octanoate?
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-8-[4-(trifluoromethyl)phenyl]octanoate is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)CCCCCCc5ccc(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-8-[4-(trifluoromethyl)phenyl]octanoate?
The InChIKey is XGPRWRGAQUSVLE-WSJWWAHUSA-N. The full InChI is InChI=1S/C35H46F3NO6/c1-20-15-27-32(43,29(20)41)18-23(19-40)16-25-28-31(3,4)33(28,17-21(2)34(25,27)44)45-30(42)26(39)10-8-6-5-7-9-22-11-13-24(14-12-22)35(36,37)38/h11-16,21,25-28,40,43-44H,5-10,17-19,39H2,1-4H3/t21-,25+,26+,27-,28-,32-,33+,34-/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-8-[4-(trifluoromethyl)phenyl]octanoate?
[(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-8-[4-(trifluoromethyl)phenyl]octanoate has a molecular weight of 633.75 g/mol, XLogP of 5.05, 10 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-8-[4-(trifluoromethyl)phenyl]octanoate is sourced from PubChem (CID 167271764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).