(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone

C60H58F6N2O5 — CID 162067031

IUPAC(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)CC[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H28F3NO3.C30H30F3NO2/c1-19-21(8-5-13-34-19)15-26(35)22-9-10-25-24(14-22)27(36)16-23-18-29(37,30(31,32)33)12-11-28(23,25)17-20-6-3-2-4-7-20;1-20-22(8-5-15-34-20)17-27(35)24-10-12-26-23(16-24)9-11-25-19-29(36,30(31,32)33)14-13-28(25,26)18-21-6-3-2-4-7-21/h2-10,13-14,23,37H,11-12,15-18H2,1H3;2-8,10,12,15-16,25,36H,9,11,13-14,17-19H2,1H3/t23-,28-,29?;25-,28-,29?/m00/s1
InChIKeyZAOZCMNUGZNHQG-VQGOUJSOSA-N
MW1001.12 g/mol
LogP12.31
Rot. Bonds10

About (4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone

(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone (PubChem CID 162067031) has the molecular formula C60H58F6N2O5 and a molecular weight of 1001.12 g/mol. Its IUPAC name is (4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
PubChem CID162067031
Molecular FormulaC60H58F6N2O5
Molecular Weight1001.12 g/mol
Exact Mass1000.42
IUPAC Name(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)CC[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H28F3NO3.C30H30F3NO2/c1-19-21(8-5-13-34-19)15-26(35)22-9-10-25-24(14-22)27(36)16-23-18-29(37,30(31,32)33)12-11-28(23,25)17-20-6-3-2-4-7-20;1-20-22(8-5-15-34-20)17-27(35)24-10-12-26-23(16-24)9-11-25-19-29(36,30(31,32)33)14-13-28(25,26)18-21-6-3-2-4-7-21/h2-10,13-14,23,37H,11-12,15-18H2,1H3;2-8,10,12,15-16,25,36H,9,11,13-14,17-19H2,1H3/t23-,28-,29?;25-,28-,29?/m00/s1
InChIKeyZAOZCMNUGZNHQG-VQGOUJSOSA-N
XLogP12.31
TPSA117.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.12
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The IUPAC name of (4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone (CID 162067031) is (4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for (4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The canonical SMILES for (4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone is Cc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)CC[C@H]1CC(O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone?
The InChIKey is ZAOZCMNUGZNHQG-VQGOUJSOSA-N. The full InChI is InChI=1S/C30H28F3NO3.C30H30F3NO2/c1-19-21(8-5-13-34-19)15-26(35)22-9-10-25-24(14-22)27(36)16-23-18-29(37,30(31,32)33)12-11-28(23,25)17-20-6-3-2-4-7-20;1-20-22(8-5-15-34-20)17-27(35)24-10-12-26-23(16-24)9-11-25-19-29(36,30(31,32)33)14-13-28(25,26)18-21-6-3-2-4-7-21/h2-10,13-14,23,37H,11-12,15-18H2,1H3;2-8,10,12,15-16,25,36H,9,11,13-14,17-19H2,1H3/t23-,28-,29?;25-,28-,29?/m00/s1.
What are the key properties of (4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone?
(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone has a molecular weight of 1001.12 g/mol, XLogP of 12.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;1-[(4bS,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 162067031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).