[(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C42H46F6O6 — CID 102412675

IUPAC[(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)Oc1c(C)ccc2c1[C@@]1(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@](OC)(c4ccccc4)C(F)(F)F)CC[C@]3(C)[C@H]1C2)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C42H46F6O6/c1-25-18-19-26-24-30-37(4)23-21-31(53-34(49)39(51-6,41(43,44)45)27-14-10-8-11-15-27)36(2,3)29(37)20-22-38(30,5)32(26)33(25)54-35(50)40(52-7,42(46,47)48)28-16-12-9-13-17-28/h8-19,29-31H,20-24H2,1-7H3/t29-,30+,31-,37-,38-,39+,40+/m0/s1
InChIKeyCEOYFYZTEIYGGN-IVWJURLASA-N
MW760.81 g/mol
LogP9.69
Rot. Bonds8

About [(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 102412675) has the molecular formula C42H46F6O6 and a molecular weight of 760.81 g/mol. Its IUPAC name is [(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID102412675
Molecular FormulaC42H46F6O6
Molecular Weight760.81 g/mol
Exact Mass760.32
IUPAC Name[(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)Oc1c(C)ccc2c1[C@@]1(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@](OC)(c4ccccc4)C(F)(F)F)CC[C@]3(C)[C@H]1C2)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C42H46F6O6/c1-25-18-19-26-24-30-37(4)23-21-31(53-34(49)39(51-6,41(43,44)45)27-14-10-8-11-15-27)36(2,3)29(37)20-22-38(30,5)32(26)33(25)54-35(50)40(52-7,42(46,47)48)28-16-12-9-13-17-28/h8-19,29-31H,20-24H2,1-7H3/t29-,30+,31-,37-,38-,39+,40+/m0/s1
InChIKeyCEOYFYZTEIYGGN-IVWJURLASA-N
XLogP9.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.81
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(2R,4aR)-1,4a-dimethyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102158556
[(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 56599471
[(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 70677855
(4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one
CID 160586934
[(2E)-2-[(4aR,5R,8aS)-4a-methyl-8-methylidene-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ylidene]propyl] 2,2-dimethylpropanoate
CID 25158638
[(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46848864
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 69426783
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10447502
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
[(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 58822824

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 102412675) is [(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)Oc1c(C)ccc2c1[C@@]1(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@](OC)(c4ccccc4)C(F)(F)F)CC[C@]3(C)[C@H]1C2)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is CEOYFYZTEIYGGN-IVWJURLASA-N. The full InChI is InChI=1S/C42H46F6O6/c1-25-18-19-26-24-30-37(4)23-21-31(53-34(49)39(51-6,41(43,44)45)27-14-10-8-11-15-27)36(2,3)29(37)20-22-38(30,5)32(26)33(25)54-35(50)40(52-7,42(46,47)48)28-16-12-9-13-17-28/h8-19,29-31H,20-24H2,1-7H3/t29-,30+,31-,37-,38-,39+,40+/m0/s1.
What are the key properties of [(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 760.81 g/mol, XLogP of 9.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aS,11aR,11bR)-4,4,6a,8,11b-pentamethyl-7-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 102412675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).