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

C34H49NO7 — CID 169192102

IUPAC2-[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
SMILESCC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.O=C(O)COC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H36O.C12H13NO6/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;14-10(15)8-18-11(16)6-13-12(17)19-7-9-4-2-1-3-5-9/h14,16-20H,5-13H2,1-4H3;1-5H,6-8H2,(H,13,17)(H,14,15)
InChIKeyWPPAYRYZBRHOTI-UHFFFAOYSA-N
MW583.77 g/mol
LogP6.41
Rot. Bonds7

About 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

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 (PubChem CID 169192102) has the molecular formula C34H49NO7 and a molecular weight of 583.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID169192102
Molecular FormulaC34H49NO7
Molecular Weight583.77 g/mol
Exact Mass583.35
IUPAC Name2-[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
SMILESCC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.O=C(O)COC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H36O.C12H13NO6/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;14-10(15)8-18-11(16)6-13-12(17)19-7-9-4-2-1-3-5-9/h14,16-20H,5-13H2,1-4H3;1-5H,6-8H2,(H,13,17)(H,14,15)
InChIKeyWPPAYRYZBRHOTI-UHFFFAOYSA-N
XLogP6.41
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate
CID 170223961
[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen
CID 169192138
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
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
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(phenylmethoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 68946835
[(5S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate
CID 45036094
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
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-oxo-2-(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)ethyl] 2-(4-nitrophenyl)acetate
CID 153355997
2-(N-methylanilino)-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 145443157
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10597607

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.O=C(O)COC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is WPPAYRYZBRHOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O.C12H13NO6/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;14-10(15)8-18-11(16)6-13-12(17)19-7-9-4-2-1-3-5-9/h14,16-20H,5-13H2,1-4H3;1-5H,6-8H2,(H,13,17)(H,14,15).
What are the key properties of 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?
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 has a molecular weight of 583.77 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169192102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).