2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide

C27H39NO2 — CID 146628172

IUPAC2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CC(=O)Nc4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C27H39NO2/c1-26(30)14-12-21-18(17-26)8-10-23-22(21)13-15-27(2)19(9-11-24(23)27)16-25(29)28-20-6-4-3-5-7-20/h3-7,18-19,21-24,30H,8-17H2,1-2H3,(H,28,29)/t18-,19-,21+,22-,23-,24+,26-,27-/m1/s1
InChIKeyXBXIQADIGHFSNU-YFJXZYTHSA-N
MW409.61 g/mol
LogP6.03
Rot. Bonds3

About 2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide

2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide (PubChem CID 146628172) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is 2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide
PubChem CID146628172
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CC(=O)Nc4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C27H39NO2/c1-26(30)14-12-21-18(17-26)8-10-23-22(21)13-15-27(2)19(9-11-24(23)27)16-25(29)28-20-6-4-3-5-7-20/h3-7,18-19,21-24,30H,8-17H2,1-2H3,(H,28,29)/t18-,19-,21+,22-,23-,24+,26-,27-/m1/s1
InChIKeyXBXIQADIGHFSNU-YFJXZYTHSA-N
XLogP6.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide?
The IUPAC name of 2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide (CID 146628172) is 2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CC(=O)Nc4ccccc4)CC[C@@H]32)C1.
What is the InChIKey of 2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide?
The InChIKey is XBXIQADIGHFSNU-YFJXZYTHSA-N. The full InChI is InChI=1S/C27H39NO2/c1-26(30)14-12-21-18(17-26)8-10-23-22(21)13-15-27(2)19(9-11-24(23)27)16-25(29)28-20-6-4-3-5-7-20/h3-7,18-19,21-24,30H,8-17H2,1-2H3,(H,28,29)/t18-,19-,21+,22-,23-,24+,26-,27-/m1/s1.
What are the key properties of 2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide?
2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide has a molecular weight of 409.61 g/mol, XLogP of 6.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylacetamide is sourced from PubChem (CID 146628172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).