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

C24H41NO4 — CID 162959779

IUPAC2-(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
SMILESC[C@H]1/C(=C/C(=O)OCCN(C)C)CC[C@@H]2[C@@H]1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17+,18-,19-,20-,22+,24+/m0/s1
InChIKeyJKPVSFQJGXEMSU-PYHSSFKMSA-N
MW407.60 g/mol
LogP3.25
Rot. Bonds4

About 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

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 (PubChem CID 162959779) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID162959779
Molecular FormulaC24H41NO4
Molecular Weight407.60 g/mol
Exact Mass407.30
IUPAC Name2-(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
SMILESC[C@H]1/C(=C/C(=O)OCCN(C)C)CC[C@@H]2[C@@H]1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17+,18-,19-,20-,22+,24+/m0/s1
InChIKeyJKPVSFQJGXEMSU-PYHSSFKMSA-N
XLogP3.25
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
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,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
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 (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 (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 (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
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 (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
7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthrene-2,9-diol
CID 72820382
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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1/C(=C/C(=O)OCCN(C)C)CC[C@@H]2[C@@H]1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C.
What is the InChIKey of 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?
The InChIKey is JKPVSFQJGXEMSU-PYHSSFKMSA-N. The full InChI is InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17+,18-,19-,20-,22+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 407.60 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162959779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).