(8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one

C25H36O3Si — CID 169439836

IUPAC(8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one
SMILES[2H]C([2H])([2H])C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)C12OC2(C)O[Si](C)(C)C
InChIInChI=1S/C25H36O3Si/c1-16-14-21-19-9-8-17-15-18(26)10-12-22(17,2)20(19)11-13-23(21,3)25(16)24(4,27-25)28-29(5,6)7/h10-12,15-16,19,21H,8-9,13-14H2,1-7H3/t16?,19-,21+,22+,23+,24?,25?/m1/s1/i1D3
InChIKeyBYCQBAJHDLXXRA-KRCFOSMMSA-N
MW415.66 g/mol
LogP5.80
Rot. Bonds3

About (8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one

(8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one (PubChem CID 169439836) has the molecular formula C25H36O3Si and a molecular weight of 415.66 g/mol. Its IUPAC name is (8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one
PubChem CID169439836
Molecular FormulaC25H36O3Si
Molecular Weight415.66 g/mol
Exact Mass415.26
IUPAC Name(8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one
SMILES[2H]C([2H])([2H])C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)C12OC2(C)O[Si](C)(C)C
InChIInChI=1S/C25H36O3Si/c1-16-14-21-19-9-8-17-15-18(26)10-12-22(17,2)20(19)11-13-23(21,3)25(16)24(4,27-25)28-29(5,6)7/h10-12,15-16,19,21H,8-9,13-14H2,1-7H3/t16?,19-,21+,22+,23+,24?,25?/m1/s1/i1D3
InChIKeyBYCQBAJHDLXXRA-KRCFOSMMSA-N
XLogP5.80
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one with MolForge

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Related Compounds

[2-[(10R,13R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 176540299
(8S,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 11036147
(10S,13S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 45280563
[(8S,10S,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70502630
[2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11825533
2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22790502
[17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 139600594
(8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-17-(2-phenylmethoxyacetyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 139628702
(1S,2S,10S,14S,15R,16S,17R,19R,21S,24S)-10,14,16,21-tetramethyl-18-oxa-23-azaheptacyclo[12.11.0.02,11.05,10.015,24.017,19.017,23]pentacosa-5,8,11-trien-7-one
CID 56599130
(8S,10S,13S,14S,16S,17R)-16-butyl-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22788626
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;but-2-enedioic acid
CID 67664147
(8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
CID 124762025

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one?
The IUPAC name of (8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one (CID 169439836) is (8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one.
What is the SMILES notation for (8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one?
The canonical SMILES for (8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one is [2H]C([2H])([2H])C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)C12OC2(C)O[Si](C)(C)C.
What is the InChIKey of (8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one?
The InChIKey is BYCQBAJHDLXXRA-KRCFOSMMSA-N. The full InChI is InChI=1S/C25H36O3Si/c1-16-14-21-19-9-8-17-15-18(26)10-12-22(17,2)20(19)11-13-23(21,3)25(16)24(4,27-25)28-29(5,6)7/h10-12,15-16,19,21H,8-9,13-14H2,1-7H3/t16?,19-,21+,22+,23+,24?,25?/m1/s1/i1D3.
What are the key properties of (8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one?
(8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one has a molecular weight of 415.66 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,16R)-3',10,13-trimethyl-16-(trideuteriomethyl)-3'-trimethylsilyloxyspiro[7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3-one is sourced from PubChem (CID 169439836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).