(1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one

C31H60O4Si2 — CID 11168901

IUPAC(1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
SMILES[2H]C([2H])(O)C[C@]1(C)CC(=O)C[C@@]2(C)[C@@H]3C[C@@H](C)C[C@@H](O[Si](CC)(CC)CC)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C31H60O4Si2/c1-12-37(13-2,14-3)35-26-18-22(4)17-25-24(26)19-27(34-36(10,11)29(5,6)7)28-30(8,15-16-32)20-23(33)21-31(25,28)9/h22,24-28,32H,12-21H2,1-11H3/t22-,24+,25-,26-,27+,28-,30-,31+/m1/s1/i16D2
InChIKeyVXIQRSNHNLZTSO-NOAJZIOCSA-N
MW555.00 g/mol
LogP8.21
Rot. Bonds9

About (1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one

(1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one (PubChem CID 11168901) has the molecular formula C31H60O4Si2 and a molecular weight of 555.00 g/mol. Its IUPAC name is (1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one.

Molecular Properties

Compound Name(1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
PubChem CID11168901
Molecular FormulaC31H60O4Si2
Molecular Weight555.00 g/mol
Exact Mass554.42
IUPAC Name(1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
SMILES[2H]C([2H])(O)C[C@]1(C)CC(=O)C[C@@]2(C)[C@@H]3C[C@@H](C)C[C@@H](O[Si](CC)(CC)CC)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C31H60O4Si2/c1-12-37(13-2,14-3)35-26-18-22(4)17-25-24(26)19-27(34-36(10,11)29(5,6)7)28-30(8,15-16-32)20-23(33)21-31(25,28)9/h22,24-28,32H,12-21H2,1-11H3/t22-,24+,25-,26-,27+,28-,30-,31+/m1/s1/i16D2
InChIKeyVXIQRSNHNLZTSO-NOAJZIOCSA-N
XLogP8.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one with MolForge

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Related Compounds

SL-176
CID 122189279
(1R,3R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-3-ol
CID 45280035
(1R,3R,4aR,4bS,6R,8R,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3,4b,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,6-diol
CID 45280038
(1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
CID 45280037
(5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
CID 145946125
(4aR,5R,8R,8aR)-5-(tert-Butyl-dimethylsilyl)oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-?hexahydro-1H-naphthalen-2-one
CID 178310
(3R,5R,7S,8R,9S,10S,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 141339373
3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxy-3-oxopropyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]propanoic acid
CID 162402329
10,13-Dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 634855
(4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
CID 10336524
(3R,4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
CID 10521151
Androstan-17-one, 3,7-bis[(trimethylsilyl)oxy]-, (3beta,5alpha,7beta)-
CID 22296910

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
The IUPAC name of (1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one (CID 11168901) is (1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one.
What is the SMILES notation for (1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
The canonical SMILES for (1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one is [2H]C([2H])(O)C[C@]1(C)CC(=O)C[C@@]2(C)[C@@H]3C[C@@H](C)C[C@@H](O[Si](CC)(CC)CC)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]12.
What is the InChIKey of (1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
The InChIKey is VXIQRSNHNLZTSO-NOAJZIOCSA-N. The full InChI is InChI=1S/C31H60O4Si2/c1-12-37(13-2,14-3)35-26-18-22(4)17-25-24(26)19-27(34-36(10,11)29(5,6)7)28-30(8,15-16-32)20-23(33)21-31(25,28)9/h22,24-28,32H,12-21H2,1-11H3/t22-,24+,25-,26-,27+,28-,30-,31+/m1/s1/i16D2.
What are the key properties of (1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
(1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one has a molecular weight of 555.00 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bR,6R,8R,8aS,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one is sourced from PubChem (CID 11168901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).