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

C27H32N2O4 — CID 53326449

IUPAC2-[(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(CC(=O)NCc3cccnc3)C[C@@H]12
InChIInChI=1S/C27H32N2O4/c1-27-8-7-19-20(6-5-17-11-23(30)24(33-2)13-21(17)19)22(27)10-18(26(27)32)12-25(31)29-15-16-4-3-9-28-14-16/h3-4,9,11,13-14,18-20,22,30H,5-8,10,12,15H2,1-2H3,(H,29,31)/t18?,19-,20+,22-,27-/m0/s1
InChIKeySEFSTFXIUCRDPX-NLKBFCFFSA-N
MW448.56 g/mol
LogP4.15
Rot. Bonds5

About 2-[(8R,9S,13S,14S)-3-hydroxy-2-methoxy-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)-3-hydroxy-2-methoxy-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 53326449) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[(8R,9S,13S,14S)-3-hydroxy-2-methoxy-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)-3-hydroxy-2-methoxy-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 CID53326449
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name2-[(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(CC(=O)NCc3cccnc3)C[C@@H]12
InChIInChI=1S/C27H32N2O4/c1-27-8-7-19-20(6-5-17-11-23(30)24(33-2)13-21(17)19)22(27)10-18(26(27)32)12-25(31)29-15-16-4-3-9-28-14-16/h3-4,9,11,13-14,18-20,22,30H,5-8,10,12,15H2,1-2H3,(H,29,31)/t18?,19-,20+,22-,27-/m0/s1
InChIKeySEFSTFXIUCRDPX-NLKBFCFFSA-N
XLogP4.15
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(8R,9S,13S,14S)-3-hydroxy-2-methoxy-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)-3-hydroxy-2-methoxy-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)-3-hydroxy-2-methoxy-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 53326449) is 2-[(8R,9S,13S,14S)-3-hydroxy-2-methoxy-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)-3-hydroxy-2-methoxy-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)-3-hydroxy-2-methoxy-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 COc1cc2c(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)-3-hydroxy-2-methoxy-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 SEFSTFXIUCRDPX-NLKBFCFFSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-27-8-7-19-20(6-5-17-11-23(30)24(33-2)13-21(17)19)22(27)10-18(26(27)32)12-25(31)29-15-16-4-3-9-28-14-16/h3-4,9,11,13-14,18-20,22,30H,5-8,10,12,15H2,1-2H3,(H,29,31)/t18?,19-,20+,22-,27-/m0/s1.
What are the key properties of 2-[(8R,9S,13S,14S)-3-hydroxy-2-methoxy-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)-3-hydroxy-2-methoxy-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 448.56 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,13S,14S)-3-hydroxy-2-methoxy-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 53326449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).