(5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium

C24H36O4Y-2 — CID 162468537

IUPAC(5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium
SMILESC[CH-][C@H]1CCC2C3C(=O)[C@H](CC)[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.O=[C-]O.[Y]
InChIInChI=1S/C23H35O2.CHO2.Y/c1-5-14-7-8-17-20-18(10-12-22(14,17)3)23(4)11-9-15(24)13-19(23)16(6-2)21(20)25;2-1-3;/h5,14,16-20H,6-13H2,1-4H3;(H,2,3);/q2*-1;/t14-,16+,17?,18?,19-,20?,22+,23+;;/m0../s1
InChIKeyJIVRLYWCXDIVTM-APSXTXHLSA-N
MW477.45 g/mol
LogP4.86
Rot. Bonds2

About (5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium

(5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium (PubChem CID 162468537) has the molecular formula C24H36O4Y-2 and a molecular weight of 477.45 g/mol. Its IUPAC name is (5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium.

Molecular Properties

Compound Name(5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium
PubChem CID162468537
Molecular FormulaC24H36O4Y-2
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name(5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium
SMILESC[CH-][C@H]1CCC2C3C(=O)[C@H](CC)[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.O=[C-]O.[Y]
InChIInChI=1S/C23H35O2.CHO2.Y/c1-5-14-7-8-17-20-18(10-12-22(14,17)3)23(4)11-9-15(24)13-19(23)16(6-2)21(20)25;2-1-3;/h5,14,16-20H,6-13H2,1-4H3;(H,2,3);/q2*-1;/t14-,16+,17?,18?,19-,20?,22+,23+;;/m0../s1
InChIKeyJIVRLYWCXDIVTM-APSXTXHLSA-N
XLogP4.86
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium with MolForge

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Related Compounds

2-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 138655064
2-[[(2S,4R)-4-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoyl]amino]acetic acid
CID 90297869
dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
CID 158563888
ethoxymethanone;(6S,7S,10R,13R,17S)-6-ethyl-17-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;yttrium
CID 162468524
3-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanenitrile
CID 123792502
4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145049546
ethane;2-(6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetic acid
CID 142450723
(5S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154369286
(3R,5S,7R,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;hydroxymethanone;yttrium
CID 153399236
(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 153251653
(2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 146651703
(8R,9S,10R,13S,14S)-6-(hydroxyamino)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 90942988

Frequently Asked Questions

What is the IUPAC name of (5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium?
The IUPAC name of (5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium (CID 162468537) is (5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium.
What is the SMILES notation for (5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium?
The canonical SMILES for (5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium is C[CH-][C@H]1CCC2C3C(=O)[C@H](CC)[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.O=[C-]O.[Y].
What is the InChIKey of (5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium?
The InChIKey is JIVRLYWCXDIVTM-APSXTXHLSA-N. The full InChI is InChI=1S/C23H35O2.CHO2.Y/c1-5-14-7-8-17-20-18(10-12-22(14,17)3)23(4)11-9-15(24)13-19(23)16(6-2)21(20)25;2-1-3;/h5,14,16-20H,6-13H2,1-4H3;(H,2,3);/q2*-1;/t14-,16+,17?,18?,19-,20?,22+,23+;;/m0../s1.
What are the key properties of (5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium?
(5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium has a molecular weight of 477.45 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,10S,13R,17S)-6-ethyl-17-ethyl-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;hydroxymethanone;yttrium is sourced from PubChem (CID 162468537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).