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

C36H37NO3 — CID 160583185

IUPAC1-[(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
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C36H37NO3/c1-25-27(12-9-19-37-25)21-33(38)29-16-18-32-28(20-29)15-17-31-23-36(40,30-13-7-4-8-14-30)34(2,39)24-35(31,32)22-26-10-5-3-6-11-26/h3-14,16,18-20,31,39-40H,15,17,21-24H2,1-2H3/t31-,34-,35-,36-/m1/s1
InChIKeyRCAYZXLDYXFRBK-MBWVZDRISA-N
MW531.70 g/mol
LogP6.29
Rot. Bonds6

About 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

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 (PubChem CID 160583185) has the molecular formula C36H37NO3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID160583185
Molecular FormulaC36H37NO3
Molecular Weight531.70 g/mol
Exact Mass531.28
IUPAC Name1-[(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
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1
InChIInChI=1S/C36H37NO3/c1-25-27(12-9-19-37-25)21-33(38)29-16-18-32-28(20-29)15-17-31-23-36(40,30-13-7-4-8-14-30)34(2,39)24-35(31,32)22-26-10-5-3-6-11-26/h3-14,16,18-20,31,39-40H,15,17,21-24H2,1-2H3/t31-,34-,35-,36-/m1/s1
InChIKeyRCAYZXLDYXFRBK-MBWVZDRISA-N
XLogP6.29
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncccc1CC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(c3ccccc3)[C@](C)(O)C[C@@]21Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is RCAYZXLDYXFRBK-MBWVZDRISA-N. The full InChI is InChI=1S/C36H37NO3/c1-25-27(12-9-19-37-25)21-33(38)29-16-18-32-28(20-29)15-17-31-23-36(40,30-13-7-4-8-14-30)34(2,39)24-35(31,32)22-26-10-5-3-6-11-26/h3-14,16,18-20,31,39-40H,15,17,21-24H2,1-2H3/t31-,34-,35-,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 531.70 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160583185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).