(8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C31H56O3Si2 — CID 134813500

IUPAC(8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C31H56O3Si2/c1-28(2,3)35(9,10)33-25-20-26(34-36(11,12)29(4,5)6)31(8)18-16-24-23(27(25)31)14-13-21-19-22(32)15-17-30(21,24)7/h19,23-27H,13-18,20H2,1-12H3/t23-,24-,25-,26+,27+,30+,31-/m1/s1
InChIKeyGIYFCLWJTRRGLG-KAYKXECHSA-N
MW532.96 g/mol
LogP8.91
Rot. Bonds4

About (8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 134813500) has the molecular formula C31H56O3Si2 and a molecular weight of 532.96 g/mol. Its IUPAC name is (8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID134813500
Molecular FormulaC31H56O3Si2
Molecular Weight532.96 g/mol
Exact Mass532.38
IUPAC Name(8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C31H56O3Si2/c1-28(2,3)35(9,10)33-25-20-26(34-36(11,12)29(4,5)6)31(8)18-16-24-23(27(25)31)14-13-21-19-22(32)15-17-30(21,24)7/h19,23-27H,13-18,20H2,1-12H3/t23-,24-,25-,26+,27+,30+,31-/m1/s1
InChIKeyGIYFCLWJTRRGLG-KAYKXECHSA-N
XLogP8.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10902926
(8R,9R,10S,13S,14R,17R)-17-[[(8R,9R,10S,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-methylsilyl]oxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125124666
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038616
(8S,9R,10R,13S,14R,17R)-17-[[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-dimethylsilyl]oxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125124615
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038614
(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91697375
[(8R,9S,10R,13S,14S,17S)-15-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 172832245
17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91718151
(1R,2S,3S,5R,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 68769757
(6S,7S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25126602
(8R,9S,10R,13S,14S,17S)-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 13215786
(8R,9S,10R,13S,14S,15R,17S)-17-hydroxy-10,13,15-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 18655913

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 134813500) is (8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GIYFCLWJTRRGLG-KAYKXECHSA-N. The full InChI is InChI=1S/C31H56O3Si2/c1-28(2,3)35(9,10)33-25-20-26(34-36(11,12)29(4,5)6)31(8)18-16-24-23(27(25)31)14-13-21-19-22(32)15-17-30(21,24)7/h19,23-27H,13-18,20H2,1-12H3/t23-,24-,25-,26+,27+,30+,31-/m1/s1.
What are the key properties of (8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 532.96 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14R,15R,17S)-15,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 134813500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).