2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate

C20H33NO2 — CID 140607692

IUPAC2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate
SMILESCC(N)C(=O)OC1CCC2C(CCC3C4CCCC4CCC23)C1
InChIInChI=1S/C20H33NO2/c1-12(21)20(22)23-15-7-10-17-14(11-15)6-9-18-16-4-2-3-13(16)5-8-19(17)18/h12-19H,2-11,21H2,1H3
InChIKeyZMVYFFDISTWBCU-UHFFFAOYSA-N
MW319.49 g/mol
LogP3.90
Rot. Bonds2

About 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate

2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate (PubChem CID 140607692) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate.

Molecular Properties

Compound Name2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate
PubChem CID140607692
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate
SMILESCC(N)C(=O)OC1CCC2C(CCC3C4CCCC4CCC23)C1
InChIInChI=1S/C20H33NO2/c1-12(21)20(22)23-15-7-10-17-14(11-15)6-9-18-16-4-2-3-13(16)5-8-19(17)18/h12-19H,2-11,21H2,1H3
InChIKeyZMVYFFDISTWBCU-UHFFFAOYSA-N
XLogP3.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate with MolForge

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Related Compounds

cyclobutyl (2S)-2-aminopropanoate
CID 45086620
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122
(3-ethylcyclohexyl) (2R)-2-aminopropanoate
CID 78967083
(14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;propan-2-ol
CID 156740925
cycloheptyl 2-aminopropanoate;hydrochloride
CID 74957485
cyclohexyl 2-aminopropanoate;ethene
CID 144654176
(4-tert-butylcyclohexyl) 2-aminopropanoate
CID 134275892
ethane;tricyclo[4.4.0.02,8]decane
CID 91556011
3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 20683773
(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57368410
tricyclo[4.4.0.02,8]decane
CID 585864
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate?
The IUPAC name of 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate (CID 140607692) is 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate.
What is the SMILES notation for 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate?
The canonical SMILES for 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate is CC(N)C(=O)OC1CCC2C(CCC3C4CCCC4CCC23)C1.
What is the InChIKey of 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate?
The InChIKey is ZMVYFFDISTWBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-12(21)20(22)23-15-7-10-17-14(11-15)6-9-18-16-4-2-3-13(16)5-8-19(17)18/h12-19H,2-11,21H2,1H3.
What are the key properties of 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate?
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate has a molecular weight of 319.49 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate is sourced from PubChem (CID 140607692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).