2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane

C35H61NO5 — CID 144759586

IUPAC2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane
SMILESCC.COC(=O)CN(CCOC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1)CC(=O)O
InChIInChI=1S/C33H55NO5.C2H6/c1-23(2)8-6-7-9-24-11-13-28-27-12-10-25-20-26(14-16-33(25,4)29(27)15-17-32(24,28)3)39-19-18-34(21-30(35)36)22-31(37)38-5;1-2/h10,23-24,26-29H,6-9,11-22H2,1-5H3,(H,35,36);1-2H3
InChIKeyIUUVYXZOFCIYRH-UHFFFAOYSA-N
MW575.88 g/mol
LogP7.75
Rot. Bonds13

About 2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane

2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane (PubChem CID 144759586) has the molecular formula C35H61NO5 and a molecular weight of 575.88 g/mol. Its IUPAC name is 2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane.

Molecular Properties

Compound Name2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane
PubChem CID144759586
Molecular FormulaC35H61NO5
Molecular Weight575.88 g/mol
Exact Mass575.45
IUPAC Name2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane
SMILESCC.COC(=O)CN(CCOC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1)CC(=O)O
InChIInChI=1S/C33H55NO5.C2H6/c1-23(2)8-6-7-9-24-11-13-28-27-12-10-25-20-26(14-16-33(25,4)29(27)15-17-32(24,28)3)39-19-18-34(21-30(35)36)22-31(37)38-5;1-2/h10,23-24,26-29H,6-9,11-22H2,1-5H3,(H,35,36);1-2H3
InChIKeyIUUVYXZOFCIYRH-UHFFFAOYSA-N
XLogP7.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.88
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane with MolForge

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Related Compounds

3-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propanoic acid
CID 142431942
2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane
CID 144759355
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dimethylamino)acetate;ethane
CID 144695111
2-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 140916966
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165
2-[2-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-ethenoxy-2-oxoethyl)amino]acetic acid
CID 148978384
2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite
CID 144759392
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 144759363
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(6-aminohexyl)carbamate;ethane
CID 169146317
[(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-iodobutanoate
CID 138552038
[(3S,8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-(4-chloro-N-(2-methoxy-2-oxoethyl)anilino)butanoate
CID 155432399

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane?
The IUPAC name of 2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane (CID 144759586) is 2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane.
What is the SMILES notation for 2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane?
The canonical SMILES for 2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane is CC.COC(=O)CN(CCOC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1)CC(=O)O.
What is the InChIKey of 2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane?
The InChIKey is IUUVYXZOFCIYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55NO5.C2H6/c1-23(2)8-6-7-9-24-11-13-28-27-12-10-25-20-26(14-16-33(25,4)29(27)15-17-32(24,28)3)39-19-18-34(21-30(35)36)22-31(37)38-5;1-2/h10,23-24,26-29H,6-9,11-22H2,1-5H3,(H,35,36);1-2H3.
What are the key properties of 2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane?
2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane has a molecular weight of 575.88 g/mol, XLogP of 7.75, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid;ethane is sourced from PubChem (CID 144759586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).