(8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C25H42O3Si — CID 67649346

IUPAC(8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC(C)C[Si](C)(C)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1O
InChIInChI=1S/C25H42O3Si/c1-16(2)15-29(5,6)28-21-12-14-24(3)19-11-13-25(4)18(9-10-22(25)26)17(19)7-8-20(24)23(21)27/h8,16-19,21,23,27H,7,9-15H2,1-6H3/t17-,18-,19+,21?,23?,24+,25-/m0/s1
InChIKeyCGLIWXJBFKRVNC-ORHYTJLZSA-N
MW418.69 g/mol
LogP5.74
Rot. Bonds4

About (8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 67649346) has the molecular formula C25H42O3Si and a molecular weight of 418.69 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID67649346
Molecular FormulaC25H42O3Si
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Name(8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC(C)C[Si](C)(C)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1O
InChIInChI=1S/C25H42O3Si/c1-16(2)15-29(5,6)28-21-12-14-24(3)19-11-13-25(4)18(9-10-22(25)26)17(19)7-8-20(24)23(21)27/h8,16-19,21,23,27H,7,9-15H2,1-6H3/t17-,18-,19+,21?,23?,24+,25-/m0/s1
InChIKeyCGLIWXJBFKRVNC-ORHYTJLZSA-N
XLogP5.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 67649346) is (8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC(C)C[Si](C)(C)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1O.
What is the InChIKey of (8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is CGLIWXJBFKRVNC-ORHYTJLZSA-N. The full InChI is InChI=1S/C25H42O3Si/c1-16(2)15-29(5,6)28-21-12-14-24(3)19-11-13-25(4)18(9-10-22(25)26)17(19)7-8-20(24)23(21)27/h8,16-19,21,23,27H,7,9-15H2,1-6H3/t17-,18-,19+,21?,23?,24+,25-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 418.69 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-3-[dimethyl(2-methylpropyl)silyl]oxy-4-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 67649346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).