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

C25H40N2O5 — CID 162920305

IUPACmethyl (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
SMILESCOC(=O)[C@]1(C)[C@@H]2CC(=O)[C@@H]3[C@@H](C)/C(=C/C(=O)NCCN(C)C)CC[C@@H]3[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C25H40N2O5/c1-15-16(13-21(30)26-11-12-27(4)5)7-8-17-22(15)18(28)14-19-24(17,2)10-9-20(29)25(19,3)23(31)32-6/h13,15,17,19-20,22,29H,7-12,14H2,1-6H3,(H,26,30)/b16-13+/t15-,17-,19+,20-,22+,24+,25+/m0/s1
InChIKeyTZEBUKDWHLEPOL-HSQRJOBMSA-N
MW448.60 g/mol
LogP2.18
Rot. Bonds5

About 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

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 (PubChem CID 162920305) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162920305
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(C)[C@@H]2CC(=O)[C@@H]3[C@@H](C)/C(=C/C(=O)NCCN(C)C)CC[C@@H]3[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C25H40N2O5/c1-15-16(13-21(30)26-11-12-27(4)5)7-8-17-22(15)18(28)14-19-24(17,2)10-9-20(29)25(19,3)23(31)32-6/h13,15,17,19-20,22,29H,7-12,14H2,1-6H3,(H,26,30)/b16-13+/t15-,17-,19+,20-,22+,24+,25+/m0/s1
InChIKeyTZEBUKDWHLEPOL-HSQRJOBMSA-N
XLogP2.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 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
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 (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
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
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
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
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 (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
[(E)-[(1R,4aS,4bR,7S,8aR,10aR)-7-(methoxymethoxy)-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]methyl] trifluoromethanesulfonate
CID 25128604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)[C@@H]2CC(=O)[C@@H]3[C@@H](C)/C(=C/C(=O)NCCN(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,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?
The InChIKey is TZEBUKDWHLEPOL-HSQRJOBMSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-15-16(13-21(30)26-11-12-27(4)5)7-8-17-22(15)18(28)14-19-24(17,2)10-9-20(29)25(19,3)23(31)32-6/h13,15,17,19-20,22,29H,7-12,14H2,1-6H3,(H,26,30)/b16-13+/t15-,17-,19+,20-,22+,24+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.60 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162920305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).