1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C28H51NO4 — CID 70538321

IUPAC1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC=C.CCOC(C)OCC.CN[C@@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H33NO2.C6H14O2.C2H4/c1-19-8-6-13(22)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(23)18(20)21-3;1-4-7-6(3)8-5-2;1-2/h12,14-18,21,23H,4-11H2,1-3H3;6H,4-5H2,1-3H3;1-2H2/t12-,14+,15-,16-,17-,18+,19-,20-;;/m0../s1
InChIKeyPQVCPKJOXMWPRU-SUOIDTTPSA-N
MW465.72 g/mol
LogP5.36
Rot. Bonds5

About 1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70538321) has the molecular formula C28H51NO4 and a molecular weight of 465.72 g/mol. Its IUPAC name is 1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID70538321
Molecular FormulaC28H51NO4
Molecular Weight465.72 g/mol
Exact Mass465.38
IUPAC Name1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC=C.CCOC(C)OCC.CN[C@@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H33NO2.C6H14O2.C2H4/c1-19-8-6-13(22)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(23)18(20)21-3;1-4-7-6(3)8-5-2;1-2/h12,14-18,21,23H,4-11H2,1-3H3;6H,4-5H2,1-3H3;1-2H2/t12-,14+,15-,16-,17-,18+,19-,20-;;/m0../s1
InChIKeyPQVCPKJOXMWPRU-SUOIDTTPSA-N
XLogP5.36
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102519524
(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 12961951
(8R,9R,10S,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67024951
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 68520200
(5S,8R,9S,10S,13S,14S,17S)-17-ethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 170413671
(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 118905300
(5S,8R,9S,10S,13R,14S,17R)-17-butan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70537404
[(5S,8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11871552
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22211699

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 70538321) is 1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C=C.CCOC(C)OCC.CN[C@@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PQVCPKJOXMWPRU-SUOIDTTPSA-N. The full InChI is InChI=1S/C20H33NO2.C6H14O2.C2H4/c1-19-8-6-13(22)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(23)18(20)21-3;1-4-7-6(3)8-5-2;1-2/h12,14-18,21,23H,4-11H2,1-3H3;6H,4-5H2,1-3H3;1-2H2/t12-,14+,15-,16-,17-,18+,19-,20-;;/m0../s1.
What are the key properties of 1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 465.72 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;ethene;(5S,8R,9S,10S,13S,14S,16S,17S)-16-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70538321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).