tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

C35H63NO5 — CID 169192041

IUPACtert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC.CC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.COC(=O)CNC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36O.C11H21NO4.C2H6/c1-14-9-11-21(3)16(13-14)5-6-17-19-8-7-18(15(2)23)22(19,4)12-10-20(17)21;1-10(2,3)16-9(14)11(4,5)12-7-8(13)15-6;1-2/h14,16-20H,5-13H2,1-4H3;12H,7H2,1-6H3;1-2H3
InChIKeySPIIQVKVSKSZDF-UHFFFAOYSA-N
MW577.89 g/mol
LogP7.77
Rot. Bonds5

About tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 169192041) has the molecular formula C35H63NO5 and a molecular weight of 577.89 g/mol. Its IUPAC name is tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Nametert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID169192041
Molecular FormulaC35H63NO5
Molecular Weight577.89 g/mol
Exact Mass577.47
IUPAC Nametert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC.CC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.COC(=O)CNC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36O.C11H21NO4.C2H6/c1-14-9-11-21(3)16(13-14)5-6-17-19-8-7-18(15(2)23)22(19,4)12-10-20(17)21;1-10(2,3)16-9(14)11(4,5)12-7-8(13)15-6;1-2/h14,16-20H,5-13H2,1-4H3;12H,7H2,1-6H3;1-2H3
InChIKeySPIIQVKVSKSZDF-UHFFFAOYSA-N
XLogP7.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.89
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone with MolForge

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Related Compounds

ethane;1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168950
tert-butyl N-[4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 157194390
tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161186072
1-[(3S,5R,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 130378554
2-bromo-1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 134180010
2-bromo-1-[(3S,5R,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145065347
3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 78046402
2-carboxyoxyethyl 2-methylpropanoate;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 156845778
5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 169192036
ethane;1-[(8R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168866
1-[3,13-dimethyl-10-(propan-2-yloxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145142734
2-[2-(phenylmethoxycarbonylamino)acetyl]oxyacetic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 169192102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 169192041) is tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is CC.CC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.COC(=O)CNC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is SPIIQVKVSKSZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O.C11H21NO4.C2H6/c1-14-9-11-21(3)16(13-14)5-6-17-19-8-7-18(15(2)23)22(19,4)12-10-20(17)21;1-10(2,3)16-9(14)11(4,5)12-7-8(13)15-6;1-2/h14,16-20H,5-13H2,1-4H3;12H,7H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?
tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 577.89 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methoxy-2-oxoethyl)amino]-2-methylpropanoate;ethane;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 169192041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).