2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide

C26H30N2O3 — CID 53319853

IUPAC2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CC(=O)NCc1ccccn1)C2=O
InChIInChI=1S/C26H30N2O3/c1-26-10-9-21-20-8-6-19(29)12-16(20)5-7-22(21)23(26)13-17(25(26)31)14-24(30)28-15-18-4-2-3-11-27-18/h2-4,6,8,11-12,17,21-23,29H,5,7,9-10,13-15H2,1H3,(H,28,30)/t17?,21-,22-,23+,26+/m1/s1
InChIKeyXLAUBGGXGLESCX-PFBUDOAXSA-N
MW418.54 g/mol
LogP4.14
Rot. Bonds4

About 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 53319853) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID53319853
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CC(=O)NCc1ccccn1)C2=O
InChIInChI=1S/C26H30N2O3/c1-26-10-9-21-20-8-6-19(29)12-16(20)5-7-22(21)23(26)13-17(25(26)31)14-24(30)28-15-18-4-2-3-11-27-18/h2-4,6,8,11-12,17,21-23,29H,5,7,9-10,13-15H2,1H3,(H,28,30)/t17?,21-,22-,23+,26+/m1/s1
InChIKeyXLAUBGGXGLESCX-PFBUDOAXSA-N
XLogP4.14
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 53319853) is 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CC(=O)NCc1ccccn1)C2=O.
What is the InChIKey of 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is XLAUBGGXGLESCX-PFBUDOAXSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-26-10-9-21-20-8-6-19(29)12-16(20)5-7-22(21)23(26)13-17(25(26)31)14-24(30)28-15-18-4-2-3-11-27-18/h2-4,6,8,11-12,17,21-23,29H,5,7,9-10,13-15H2,1H3,(H,28,30)/t17?,21-,22-,23+,26+/m1/s1.
What are the key properties of 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 418.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 53319853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).