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-(2-pyridin-2-ylethyl)acetamide

C27H32N2O3 — CID 11647695

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-(2-pyridin-2-ylethyl)acetamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CC(=O)NCCc1ccccn1)C2=O
InChIInChI=1S/C27H32N2O3/c1-27-11-9-22-21-8-6-20(30)14-17(21)5-7-23(22)24(27)15-18(26(27)32)16-25(31)29-13-10-19-4-2-3-12-28-19/h2-4,6,8,12,14,18,22-24,30H,5,7,9-11,13,15-16H2,1H3,(H,29,31)/t18?,22-,23-,24+,27+/m1/s1
InChIKeyHWDPYAKFMSRLKL-PXGWSWHPSA-N
MW432.56 g/mol
LogP4.19
Rot. Bonds5

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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)acetamide (PubChem CID 11647695) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)acetamide
PubChem CID11647695
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
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-(2-pyridin-2-ylethyl)acetamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CC(=O)NCCc1ccccn1)C2=O
InChIInChI=1S/C27H32N2O3/c1-27-11-9-22-21-8-6-20(30)14-17(21)5-7-23(22)24(27)15-18(26(27)32)16-25(31)29-13-10-19-4-2-3-12-28-19/h2-4,6,8,12,14,18,22-24,30H,5,7,9-11,13,15-16H2,1H3,(H,29,31)/t18?,22-,23-,24+,27+/m1/s1
InChIKeyHWDPYAKFMSRLKL-PXGWSWHPSA-N
XLogP4.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.19
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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)acetamide (CID 11647695) 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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)acetamide is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CC(=O)NCCc1ccccn1)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-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is HWDPYAKFMSRLKL-PXGWSWHPSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-27-11-9-22-21-8-6-20(30)14-17(21)5-7-23(22)24(27)15-18(26(27)32)16-25(31)29-13-10-19-4-2-3-12-28-19/h2-4,6,8,12,14,18,22-24,30H,5,7,9-11,13,15-16H2,1H3,(H,29,31)/t18?,22-,23-,24+,27+/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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 432.56 g/mol, XLogP of 4.19, 5 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-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 11647695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).