[(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate

C30H38F3NO6 — CID 167271653

IUPAC[(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@@](C)(OC(=O)[C@@H](N)Cc4ccc(C(F)(F)F)cc4)C(C)(C)[C@@H]3C=C(CO)C[C@]2(O)C1=O
InChIInChI=1S/C30H38F3NO6/c1-16-10-23-28(38,24(16)36)14-19(15-35)12-22-26(3,4)27(5,13-17(2)29(22,23)39)40-25(37)21(34)11-18-6-8-20(9-7-18)30(31,32)33/h6-10,12,17,21-23,35,38-39H,11,13-15,34H2,1-5H3/t17-,21+,22+,23-,27-,28-,29-/m1/s1
InChIKeyYTYFVEUELHFLCJ-PKTMBTGESA-N
MW565.63 g/mol
LogP3.49
Rot. Bonds5

About [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate

[(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 167271653) has the molecular formula C30H38F3NO6 and a molecular weight of 565.63 g/mol. Its IUPAC name is [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Name[(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID167271653
Molecular FormulaC30H38F3NO6
Molecular Weight565.63 g/mol
Exact Mass565.27
IUPAC Name[(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@@](C)(OC(=O)[C@@H](N)Cc4ccc(C(F)(F)F)cc4)C(C)(C)[C@@H]3C=C(CO)C[C@]2(O)C1=O
InChIInChI=1S/C30H38F3NO6/c1-16-10-23-28(38,24(16)36)14-19(15-35)12-22-26(3,4)27(5,13-17(2)29(22,23)39)40-25(37)21(34)11-18-6-8-20(9-7-18)30(31,32)33/h6-10,12,17,21-23,35,38-39H,11,13-15,34H2,1-5H3/t17-,21+,22+,23-,27-,28-,29-/m1/s1
InChIKeyYTYFVEUELHFLCJ-PKTMBTGESA-N
XLogP3.49
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate (CID 167271653) is [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@@](C)(OC(=O)[C@@H](N)Cc4ccc(C(F)(F)F)cc4)C(C)(C)[C@@H]3C=C(CO)C[C@]2(O)C1=O.
What is the InChIKey of [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is YTYFVEUELHFLCJ-PKTMBTGESA-N. The full InChI is InChI=1S/C30H38F3NO6/c1-16-10-23-28(38,24(16)36)14-19(15-35)12-22-26(3,4)27(5,13-17(2)29(22,23)39)40-25(37)21(34)11-18-6-8-20(9-7-18)30(31,32)33/h6-10,12,17,21-23,35,38-39H,11,13-15,34H2,1-5H3/t17-,21+,22+,23-,27-,28-,29-/m1/s1.
What are the key properties of [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate?
[(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 565.63 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 167271653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).