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

C22H35NO3 — CID 168954359

IUPAC2-(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
SMILESCNCCOC(=O)/C=C1\CCC2C(C1)C(=O)CC1C(C)(C)CCC[C@]21C
InChIInChI=1S/C22H35NO3/c1-21(2)8-5-9-22(3)17-7-6-15(13-20(25)26-11-10-23-4)12-16(17)18(24)14-19(21)22/h13,16-17,19,23H,5-12,14H2,1-4H3/b15-13+/t16?,17?,19?,22-/m1/s1
InChIKeyNMPXNBBAXMUPNA-CBDKGTEVSA-N
MW361.53 g/mol
LogP3.90
Rot. Bonds4

About 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

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 (PubChem CID 168954359) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID168954359
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name2-(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
SMILESCNCCOC(=O)/C=C1\CCC2C(C1)C(=O)CC1C(C)(C)CCC[C@]21C
InChIInChI=1S/C22H35NO3/c1-21(2)8-5-9-22(3)17-7-6-15(13-20(25)26-11-10-23-4)12-16(17)18(24)14-19(21)22/h13,16-17,19,23H,5-12,14H2,1-4H3/b15-13+/t16?,17?,19?,22-/m1/s1
InChIKeyNMPXNBBAXMUPNA-CBDKGTEVSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
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
ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate
CID 74071513
(1R,4aR)-1,4a-dimethyl-7,9-dioxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 102192523
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
(4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-9-one
CID 102214641
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
(4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one
CID 162859154
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,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCCOC(=O)/C=C1\CCC2C(C1)C(=O)CC1C(C)(C)CCC[C@]21C.
What is the InChIKey of 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?
The InChIKey is NMPXNBBAXMUPNA-CBDKGTEVSA-N. The full InChI is InChI=1S/C22H35NO3/c1-21(2)8-5-9-22(3)17-7-6-15(13-20(25)26-11-10-23-4)12-16(17)18(24)14-19(21)22/h13,16-17,19,23H,5-12,14H2,1-4H3/b15-13+/t16?,17?,19?,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 361.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168954359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).