(8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C28H51NO3Si — CID 90073365

IUPAC(8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC(C)(C)[Si](C)(C)OCCNCC1(O)CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C28H51NO3Si/c1-25(2,3)33(6,7)32-17-16-29-19-28(31)15-14-26(4)20(18-28)8-9-21-22-10-11-24(30)27(22,5)13-12-23(21)26/h20-23,29,31H,8-19H2,1-7H3/t20?,21-,22-,23+,26-,27-,28?/m0/s1
InChIKeyXHXZCBICJHULFH-ZFHYPUFOSA-N
MW477.81 g/mol
LogP5.94
Rot. Bonds6

About (8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 90073365) has the molecular formula C28H51NO3Si and a molecular weight of 477.81 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID90073365
Molecular FormulaC28H51NO3Si
Molecular Weight477.81 g/mol
Exact Mass477.36
IUPAC Name(8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC(C)(C)[Si](C)(C)OCCNCC1(O)CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C28H51NO3Si/c1-25(2,3)33(6,7)32-17-16-29-19-28(31)15-14-26(4)20(18-28)8-9-21-22-10-11-24(30)27(22,5)13-12-23(21)26/h20-23,29,31H,8-19H2,1-7H3/t20?,21-,22-,23+,26-,27-,28?/m0/s1
InChIKeyXHXZCBICJHULFH-ZFHYPUFOSA-N
XLogP5.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.81
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[(octylamino)methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11144514
3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 561925
(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000
(3R,10S,13S)-3-hydroxy-10,13-dimethyl-3-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10404549
3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 524932
(3R,5S,8R,9S,10S,13S,14S)-3-fluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 69397893
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(3R,8R,9S,10S,13S,14S)-3-dodecyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11248133
(3R,5S,8R,9S,10S,13S,14S)-3-hexyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 12017210
(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 174290742
(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 90073365) is (8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CC(C)(C)[Si](C)(C)OCCNCC1(O)CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is XHXZCBICJHULFH-ZFHYPUFOSA-N. The full InChI is InChI=1S/C28H51NO3Si/c1-25(2,3)33(6,7)32-17-16-29-19-28(31)15-14-26(4)20(18-28)8-9-21-22-10-11-24(30)27(22,5)13-12-23(21)26/h20-23,29,31H,8-19H2,1-7H3/t20?,21-,22-,23+,26-,27-,28?/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 477.81 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 90073365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).