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

C25H39NO6 — CID 72941436

IUPACmethyl (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
SMILESCOC(=O)[C@]1(C)[C@@H]2CC(=O)[C@H]3[C@@H](C)/C(=C/C(=O)OCCN(C)C)CC[C@@H]3[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C25H39NO6/c1-15-16(13-21(29)32-12-11-26(4)5)7-8-17-22(15)18(27)14-19-24(17,2)10-9-20(28)25(19,3)23(30)31-6/h13,15,17,19-20,22,28H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19+,20-,22-,24+,25+/m0/s1
InChIKeyCOOVABWZUIWIFI-ARWJVGBNSA-N
MW449.59 g/mol
LogP2.61
Rot. Bonds5

About 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

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 (PubChem CID 72941436) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID72941436
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(C)[C@@H]2CC(=O)[C@H]3[C@@H](C)/C(=C/C(=O)OCCN(C)C)CC[C@@H]3[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C25H39NO6/c1-15-16(13-21(29)32-12-11-26(4)5)7-8-17-22(15)18(27)14-19-24(17,2)10-9-20(28)25(19,3)23(30)31-6/h13,15,17,19-20,22,28H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19+,20-,22-,24+,25+/m0/s1
InChIKeyCOOVABWZUIWIFI-ARWJVGBNSA-N
XLogP2.61
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
methyl (1R,2S,4aR,4bS,7E,8R,8aR,10aR)-7-[2-[2-(dimethylamino)ethylamino]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 162920305
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
2-(dimethylamino)ethyl 2-[7-hydroxy-8-(hydroxymethyl)-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
CID 162974991
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
2-(dimethylamino)ethyl (2E)-2-[(1R,4aR,4bR,7S,8aR,10S,10aR)-7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate
CID 162959779
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
methyl 2-acetyloxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 163028667
methyl 2,10-dihydroxy-7-[2-(2-hydroxyethylamino)-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 75291366
[(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 (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
[(2S,4aR,4bS,8R,8aR,9S,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-2-yl] 3-hydroxy-3-methylbutanoate
CID 163011894

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)[C@@H]2CC(=O)[C@H]3[C@@H](C)/C(=C/C(=O)OCCN(C)C)CC[C@@H]3[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is COOVABWZUIWIFI-ARWJVGBNSA-N. The full InChI is InChI=1S/C25H39NO6/c1-15-16(13-21(29)32-12-11-26(4)5)7-8-17-22(15)18(27)14-19-24(17,2)10-9-20(28)25(19,3)23(30)31-6/h13,15,17,19-20,22,28H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19+,20-,22-,24+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 449.59 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72941436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).