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

C28H34N2O3 — CID 53326823

IUPAC2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(CC(=O)NCc3cccnc3)C[C@@H]12
InChIInChI=1S/C28H34N2O3/c1-3-18-11-23-19(13-25(18)31)6-7-22-21(23)8-9-28(2)24(22)12-20(27(28)33)14-26(32)30-16-17-5-4-10-29-15-17/h4-5,10-11,13,15,20-22,24,31H,3,6-9,12,14,16H2,1-2H3,(H,30,32)/t20?,21-,22+,24-,28-/m0/s1
InChIKeyNUVJNTKMOQNMCM-XOEFGLIMSA-N
MW446.59 g/mol
LogP4.71
Rot. Bonds5

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

2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 53326823) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID53326823
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(CC(=O)NCc3cccnc3)C[C@@H]12
InChIInChI=1S/C28H34N2O3/c1-3-18-11-23-19(13-25(18)31)6-7-22-21(23)8-9-28(2)24(22)12-20(27(28)33)14-26(32)30-16-17-5-4-10-29-15-17/h4-5,10-11,13,15,20-22,24,31H,3,6-9,12,14,16H2,1-2H3,(H,30,32)/t20?,21-,22+,24-,28-/m0/s1
InChIKeyNUVJNTKMOQNMCM-XOEFGLIMSA-N
XLogP4.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 53326823) is 2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide is CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(CC(=O)NCc3cccnc3)C[C@@H]12.
What is the InChIKey of 2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is NUVJNTKMOQNMCM-XOEFGLIMSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-3-18-11-23-19(13-25(18)31)6-7-22-21(23)8-9-28(2)24(22)12-20(27(28)33)14-26(32)30-16-17-5-4-10-29-15-17/h4-5,10-11,13,15,20-22,24,31H,3,6-9,12,14,16H2,1-2H3,(H,30,32)/t20?,21-,22+,24-,28-/m0/s1.
What are the key properties of 2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(8R,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 446.59 g/mol, XLogP of 4.71, 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)-2-ethyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 53326823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).