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

C26H40O4Y-2 — CID 162468524

IUPACethoxymethanone;(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
SMILESCCO[C-]=O.C[CH-][C@H]1CCC2C3C(O)[C@@H](CC)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.[Y]
InChIInChI=1S/C23H35O2.C3H5O2.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;1-2-5-3-4;/h5,13-14,16-18,20-21,25H,6-12H2,1-4H3;2H2,1H3;/q2*-1;/t14-,16-,17?,18?,20?,21?,22+,23+;;/m0../s1
InChIKeyIXNHFTMJIBUQJD-JQPXLQOFSA-N
MW505.51 g/mol
LogP5.05
Rot. Bonds4

About 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

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 (PubChem CID 162468524) has the molecular formula C26H40O4Y-2 and a molecular weight of 505.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethoxymethanone;(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
PubChem CID162468524
Molecular FormulaC26H40O4Y-2
Molecular Weight505.51 g/mol
Exact Mass505.20
IUPAC Nameethoxymethanone;(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
SMILESCCO[C-]=O.C[CH-][C@H]1CCC2C3C(O)[C@@H](CC)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.[Y]
InChIInChI=1S/C23H35O2.C3H5O2.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;1-2-5-3-4;/h5,13-14,16-18,20-21,25H,6-12H2,1-4H3;2H2,1H3;/q2*-1;/t14-,16-,17?,18?,20?,21?,22+,23+;;/m0../s1
InChIKeyIXNHFTMJIBUQJD-JQPXLQOFSA-N
XLogP5.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO[C-]=O.C[CH-][C@H]1CCC2C3C(O)[C@@H](CC)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.[Y].
What is the InChIKey of 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?
The InChIKey is IXNHFTMJIBUQJD-JQPXLQOFSA-N. The full InChI is InChI=1S/C23H35O2.C3H5O2.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;1-2-5-3-4;/h5,13-14,16-18,20-21,25H,6-12H2,1-4H3;2H2,1H3;/q2*-1;/t14-,16-,17?,18?,20?,21?,22+,23+;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 505.51 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162468524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).