methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate

C24H35NO6 — CID 163058344

IUPACmethyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCNCCOC(=O)C=C1CC[C@H]2[C@H](C(=O)C(=O)[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)OC)[C@H]1C
InChIInChI=1S/C24H35NO6/c1-14-15(13-17(26)31-12-11-25-4)7-8-16-18(14)19(27)20(28)21-23(16,2)9-6-10-24(21,3)22(29)30-5/h13-14,16,18,21,25H,6-12H2,1-5H3/t14-,16-,18+,21+,23+,24-/m0/s1
InChIKeyZZODRCCZLRFTIB-SQHCDJMKSA-N
MW433.55 g/mol
LogP2.48
Rot. Bonds5

About methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate

methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 163058344) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID163058344
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Namemethyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCNCCOC(=O)C=C1CC[C@H]2[C@H](C(=O)C(=O)[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)OC)[C@H]1C
InChIInChI=1S/C24H35NO6/c1-14-15(13-17(26)31-12-11-25-4)7-8-16-18(14)19(27)20(28)21-23(16,2)9-6-10-24(21,3)22(29)30-5/h13-14,16,18,21,25H,6-12H2,1-5H3/t14-,16-,18+,21+,23+,24-/m0/s1
InChIKeyZZODRCCZLRFTIB-SQHCDJMKSA-N
XLogP2.48
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (7Z)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 6385691
methyl (1S,4aS,4bS,8R,8aS,9S,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 162955659
methyl (1S,4aS,4bS,7E,8R,8aR,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 163191166
methyl (1R,2S,4aR,4bS,7E,8R,8aS,9S,10aR)-2,9-dihydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 163194882
[(2S,4aR,4bS,7E,8R,8aS,10aR)-1,1,4a,8-tetramethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate
CID 162905215
methyl 9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
CID 162985316
methyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 72941436
methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
CID 10393995
2-(methylamino)ethyl (2E)-2-[(4bR)-4b,8,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
CID 168954359
methyl 9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
CID 162977894
2-(dimethylamino)ethyl (2Z)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;hydrochloride
CID 20839036
2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
CID 25128605

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 163058344) is methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate is CNCCOC(=O)C=C1CC[C@H]2[C@H](C(=O)C(=O)[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is ZZODRCCZLRFTIB-SQHCDJMKSA-N. The full InChI is InChI=1S/C24H35NO6/c1-14-15(13-17(26)31-12-11-25-4)7-8-16-18(14)19(27)20(28)21-23(16,2)9-6-10-24(21,3)22(29)30-5/h13-14,16,18,21,25H,6-12H2,1-5H3/t14-,16-,18+,21+,23+,24-/m0/s1.
What are the key properties of methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,4bS,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 163058344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).