(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile

C23H33NO3Si — CID 124867519

IUPAC(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]2(C#N)O[Si](C)(C)C
InChIInChI=1S/C23H33NO3Si/c1-21-10-8-16(25)12-15(21)6-7-17-18-9-11-23(14-24,27-28(3,4)5)22(18,2)13-19(26)20(17)21/h12,17-18,20H,6-11,13H2,1-5H3/t17-,18-,20+,21+,22+,23+/m1/s1
InChIKeyIPIYLSHSOAXUMV-IPMRPHAHSA-N
MW399.61 g/mol
LogP4.81
Rot. Bonds2

About (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile

(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 124867519) has the molecular formula C23H33NO3Si and a molecular weight of 399.61 g/mol. Its IUPAC name is (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID124867519
Molecular FormulaC23H33NO3Si
Molecular Weight399.61 g/mol
Exact Mass399.22
IUPAC Name(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]2(C#N)O[Si](C)(C)C
InChIInChI=1S/C23H33NO3Si/c1-21-10-8-16(25)12-15(21)6-7-17-18-9-11-23(14-24,27-28(3,4)5)22(18,2)13-19(26)20(17)21/h12,17-18,20H,6-11,13H2,1-5H3/t17-,18-,20+,21+,22+,23+/m1/s1
InChIKeyIPIYLSHSOAXUMV-IPMRPHAHSA-N
XLogP4.81
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.61
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-17-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124903318
(8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 14680111
(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
CID 95560774
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 162944268
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70621348
(8S,9R,10R,13S,14S)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67120977
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865
(8S,9S,10R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 13367714
CID 25422375
CID 25422375

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile (CID 124867519) is (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile is C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]2(C#N)O[Si](C)(C)C.
What is the InChIKey of (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is IPIYLSHSOAXUMV-IPMRPHAHSA-N. The full InChI is InChI=1S/C23H33NO3Si/c1-21-10-8-16(25)12-15(21)6-7-17-18-9-11-23(14-24,27-28(3,4)5)22(18,2)13-19(26)20(17)21/h12,17-18,20H,6-11,13H2,1-5H3/t17-,18-,20+,21+,22+,23+/m1/s1.
What are the key properties of (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?
(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 399.61 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 124867519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).