methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate

C31H41NO5 — CID 123206990

IUPACmethyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1CC2(CCC3(C)C(CCC4C5CCC(=O)C5(C)CCC43)C2)OC1=O
InChIInChI=1S/C31H41NO5/c1-29-15-16-31(18-21(29)9-10-22-23-11-12-26(33)30(23,2)14-13-24(22)29)19-32(28(35)37-31)25(27(34)36-3)17-20-7-5-4-6-8-20/h4-8,21-25H,9-19H2,1-3H3
InChIKeyHEHFUHPBYAMEAS-UHFFFAOYSA-N
MW507.67 g/mol
LogP5.57
Rot. Bonds4

About methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate

methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate (PubChem CID 123206990) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate
PubChem CID123206990
Molecular FormulaC31H41NO5
Molecular Weight507.67 g/mol
Exact Mass507.30
IUPAC Namemethyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1CC2(CCC3(C)C(CCC4C5CCC(=O)C5(C)CCC43)C2)OC1=O
InChIInChI=1S/C31H41NO5/c1-29-15-16-31(18-21(29)9-10-22-23-11-12-26(33)30(23,2)14-13-24(22)29)19-32(28(35)37-31)25(27(34)36-3)17-20-7-5-4-6-8-20/h4-8,21-25H,9-19H2,1-3H3
InChIKeyHEHFUHPBYAMEAS-UHFFFAOYSA-N
XLogP5.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate with MolForge

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Related Compounds

(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3-(oxiran-2-ylmethyl)spiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-2,17'-dione
CID 11729097
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4'-oxetane]-2',17-dione
CID 11809684
[1-(diethylamino)-3-[(5R,5'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl]propan-2-yl] cyclopropanecarboxylate
CID 11071623
(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione
CID 122186309
(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56675361
(3S,5S,10S,13S)-10,13-dimethyl-3-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2754169
(8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 22295556
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(benzenesulfonyl)acetate
CID 167363213
[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54003331
(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000

Frequently Asked Questions

What is the IUPAC name of methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate (CID 123206990) is methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N1CC2(CCC3(C)C(CCC4C5CCC(=O)C5(C)CCC43)C2)OC1=O.
What is the InChIKey of methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate?
The InChIKey is HEHFUHPBYAMEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO5/c1-29-15-16-31(18-21(29)9-10-22-23-11-12-26(33)30(23,2)14-13-24(22)29)19-32(28(35)37-31)25(27(34)36-3)17-20-7-5-4-6-8-20/h4-8,21-25H,9-19H2,1-3H3.
What are the key properties of methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate?
methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate has a molecular weight of 507.67 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(10',13'-dimethyl-2,17'-dioxospiro[1,3-oxazolidine-5,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3-yl)-3-phenylpropanoate is sourced from PubChem (CID 123206990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).