(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

C35H33NO3 — CID 159612779

IUPAC(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
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(c3ccccc3)C(=O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C35H33NO3/c1-24-26(11-8-18-36-24)20-32(37)28-15-17-31-27(19-28)14-16-30-22-35(39,29-12-6-3-7-13-29)33(38)23-34(30,31)21-25-9-4-2-5-10-25/h2-13,15,17-19,30,39H,14,16,20-23H2,1H3/t30-,34-,35-/m1/s1
InChIKeyMMXIGSLTIPTNTL-KVFIQDKASA-N
MW515.65 g/mol
LogP6.11
Rot. Bonds6

About (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

(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 (PubChem CID 159612779) has the molecular formula C35H33NO3 and a molecular weight of 515.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159612779
Molecular FormulaC35H33NO3
Molecular Weight515.65 g/mol
Exact Mass515.25
IUPAC Name(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
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(c3ccccc3)C(=O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C35H33NO3/c1-24-26(11-8-18-36-24)20-32(37)28-15-17-31-27(19-28)14-16-30-22-35(39,29-12-6-3-7-13-29)33(38)23-34(30,31)21-25-9-4-2-5-10-25/h2-13,15,17-19,30,39H,14,16,20-23H2,1H3/t30-,34-,35-/m1/s1
InChIKeyMMXIGSLTIPTNTL-KVFIQDKASA-N
XLogP6.11
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
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
(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
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
sodium (4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
CID 45102226
(4bR,7S,8aR)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
CID 59243445
(4bR,7S)-4b-benzyl-7-hydroxy-6-oxo-7-(trifluoromethyl)-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxylic acid
CID 70919803
(1R,11R,13R)-1-benzyl-13-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595346
(1S,11R,13S,14S)-1-benzyl-13,14-dihydroxy-N-(2-methyl-3-pyridinyl)-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1R,11S,13R,14R)-1-benzyl-13,14-dihydroxy-N-(2-methyl-3-pyridinyl)-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740524
(1R,11R,13R)-1-benzyl-13-ethynyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740520
(2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68581981
(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595343

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncccc1CC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(c3ccccc3)C(=O)C[C@@]21Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is MMXIGSLTIPTNTL-KVFIQDKASA-N. The full InChI is InChI=1S/C35H33NO3/c1-24-26(11-8-18-36-24)20-32(37)28-15-17-31-27(19-28)14-16-30-22-35(39,29-12-6-3-7-13-29)33(38)23-34(30,31)21-25-9-4-2-5-10-25/h2-13,15,17-19,30,39H,14,16,20-23H2,1H3/t30-,34-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 515.65 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159612779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).