N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide

C32H39F5N2O3 — CID 53345043

IUPACN-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C32H39F5N2O3/c1-29-18-25(19-5-7-20(8-6-19)28(41)39(4)16-15-38(2)3)27-23-12-10-22(40)17-21(23)9-11-24(27)26(29)13-14-30(29,42)31(33,34)32(35,36)37/h5-8,17,24-26,42H,9-16,18H2,1-4H3/t24-,25+,26-,29-,30-/m0/s1
InChIKeyOCVOCHOPJVNLLT-GJDJGZIVSA-N
MW594.67 g/mol
LogP6.15
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide

N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide (PubChem CID 53345043) has the molecular formula C32H39F5N2O3 and a molecular weight of 594.67 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide
PubChem CID53345043
Molecular FormulaC32H39F5N2O3
Molecular Weight594.67 g/mol
Exact Mass594.29
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C32H39F5N2O3/c1-29-18-25(19-5-7-20(8-6-19)28(41)39(4)16-15-38(2)3)27-23-12-10-22(40)17-21(23)9-11-24(27)26(29)13-14-30(29,42)31(33,34)32(35,36)37/h5-8,17,24-26,42H,9-16,18H2,1-4H3/t24-,25+,26-,29-,30-/m0/s1
InChIKeyOCVOCHOPJVNLLT-GJDJGZIVSA-N
XLogP6.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide (CID 53345043) is N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide is CN(C)CCN(C)C(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide?
The InChIKey is OCVOCHOPJVNLLT-GJDJGZIVSA-N. The full InChI is InChI=1S/C32H39F5N2O3/c1-29-18-25(19-5-7-20(8-6-19)28(41)39(4)16-15-38(2)3)27-23-12-10-22(40)17-21(23)9-11-24(27)26(29)13-14-30(29,42)31(33,34)32(35,36)37/h5-8,17,24-26,42H,9-16,18H2,1-4H3/t24-,25+,26-,29-,30-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide?
N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide has a molecular weight of 594.67 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylbenzamide is sourced from PubChem (CID 53345043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).