1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate

C58H59F6NO3 — CID 158417500

IUPAC1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate
SMILESCC1=C[C@@H]2C[C@@](C)(C(F)(F)F)CC[C@@]2(Cc2ccccc2)c2ccc(C(=O)Cc3cccnc3C)cc21.COC(=O)c1ccc2c(c1)C(C)=C[C@@H]1C[C@@](C)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C32H32F3NO.C26H27F3O2/c1-21-16-26-20-30(3,32(33,34)35)13-14-31(26,19-23-8-5-4-6-9-23)28-12-11-25(17-27(21)28)29(37)18-24-10-7-15-36-22(24)2;1-17-13-20-16-24(2,26(27,28)29)11-12-25(20,15-18-7-5-4-6-8-18)22-10-9-19(14-21(17)22)23(30)31-3/h4-12,15-17,26H,13-14,18-20H2,1-3H3;4-10,13-14,20H,11-12,15-16H2,1-3H3/t26-,30+,31+;20-,24+,25+/m11/s1
InChIKeyHABRDLJMTLFYEM-PTAMSGLPSA-N
MW932.10 g/mol
LogP14.82
Rot. Bonds8

About 1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate

1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate (PubChem CID 158417500) has the molecular formula C58H59F6NO3 and a molecular weight of 932.10 g/mol. Its IUPAC name is 1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate.

Molecular Properties

Compound Name1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate
PubChem CID158417500
Molecular FormulaC58H59F6NO3
Molecular Weight932.10 g/mol
Exact Mass931.44
IUPAC Name1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate
SMILESCC1=C[C@@H]2C[C@@](C)(C(F)(F)F)CC[C@@]2(Cc2ccccc2)c2ccc(C(=O)Cc3cccnc3C)cc21.COC(=O)c1ccc2c(c1)C(C)=C[C@@H]1C[C@@](C)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C32H32F3NO.C26H27F3O2/c1-21-16-26-20-30(3,32(33,34)35)13-14-31(26,19-23-8-5-4-6-9-23)28-12-11-25(17-27(21)28)29(37)18-24-10-7-15-36-22(24)2;1-17-13-20-16-24(2,26(27,28)29)11-12-25(20,15-18-7-5-4-6-8-18)22-10-9-19(14-21(17)22)23(30)31-3/h4-12,15-17,26H,13-14,18-20H2,1-3H3;4-10,13-14,20H,11-12,15-16H2,1-3H3/t26-,30+,31+;20-,24+,25+/m11/s1
InChIKeyHABRDLJMTLFYEM-PTAMSGLPSA-N
XLogP14.82
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.10
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate with MolForge

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Related Compounds

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CID 160835144
(4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 154694762
1-[(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 157372623
1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 147379199
1-[(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 160583185
(1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone
CID 161119054
(2R,4aR,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthren-3-one
CID 159612779
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CID 77430678
[(2R,10aR)-4a-benzyl-7-[(2-methyl-3-pyridinyl)carbamoyl]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] dihydrogen phosphate
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1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 158386906
(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide
CID 66549546
methyl (4bS,8aR)-4b-benzyl-7-hydroxy-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-2-carboxylate
CID 163739206

Frequently Asked Questions

What is the IUPAC name of 1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate?
The IUPAC name of 1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate (CID 158417500) is 1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate.
What is the SMILES notation for 1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate?
The canonical SMILES for 1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate is CC1=C[C@@H]2C[C@@](C)(C(F)(F)F)CC[C@@]2(Cc2ccccc2)c2ccc(C(=O)Cc3cccnc3C)cc21.COC(=O)c1ccc2c(c1)C(C)=C[C@@H]1C[C@@](C)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of 1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate?
The InChIKey is HABRDLJMTLFYEM-PTAMSGLPSA-N. The full InChI is InChI=1S/C32H32F3NO.C26H27F3O2/c1-21-16-26-20-30(3,32(33,34)35)13-14-31(26,19-23-8-5-4-6-9-23)28-12-11-25(17-27(21)28)29(37)18-24-10-7-15-36-22(24)2;1-17-13-20-16-24(2,26(27,28)29)11-12-25(20,15-18-7-5-4-6-8-18)22-10-9-19(14-21(17)22)23(30)31-3/h4-12,15-17,26H,13-14,18-20H2,1-3H3;4-10,13-14,20H,11-12,15-16H2,1-3H3/t26-,30+,31+;20-,24+,25+/m11/s1.
What are the key properties of 1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate?
1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate has a molecular weight of 932.10 g/mol, XLogP of 14.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;methyl (4bS,7S,8aS)-4b-benzyl-7,10-dimethyl-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthrene-2-carboxylate is sourced from PubChem (CID 158417500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).