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

C32H49NO2Si — CID 139756984

IUPAC(7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCN(C)c1ccc([C@@H]2CC3=CC(=O)CC[C@@H]3[C@H]3CC[C@]4(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]32)cc1
InChIInChI=1S/C32H49NO2Si/c1-31(2,3)36(7,8)35-29-16-15-28-30-26(17-18-32(28,29)4)25-14-13-24(34)19-22(25)20-27(30)21-9-11-23(12-10-21)33(5)6/h9-12,19,25-30H,13-18,20H2,1-8H3/t25-,26+,27-,28-,29-,30-,32-/m0/s1
InChIKeyLZKZGYNBYQWPEH-KJRDOKGCSA-N
MW507.84 g/mol
LogP7.98
Rot. Bonds4

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

(7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 139756984) has the molecular formula C32H49NO2Si and a molecular weight of 507.84 g/mol. Its IUPAC name is (7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID139756984
Molecular FormulaC32H49NO2Si
Molecular Weight507.84 g/mol
Exact Mass507.35
IUPAC Name(7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCN(C)c1ccc([C@@H]2CC3=CC(=O)CC[C@@H]3[C@H]3CC[C@]4(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]32)cc1
InChIInChI=1S/C32H49NO2Si/c1-31(2,3)36(7,8)35-29-16-15-28-30-26(17-18-32(28,29)4)25-14-13-24(34)19-22(25)20-27(30)21-9-11-23(12-10-21)33(5)6/h9-12,19,25-30H,13-18,20H2,1-8H3/t25-,26+,27-,28-,29-,30-,32-/m0/s1
InChIKeyLZKZGYNBYQWPEH-KJRDOKGCSA-N
XLogP7.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Related Compounds

(7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174025640
(7S,8S,9S,10R,13S,14S,17S)-17-hydroxy-7-(4-methoxyphenyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139756983
13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 582419
[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736
(8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70144991
(8R,11S,13S,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 176554210
2-hydroxy-2-[[(8S,9S,10S,13R,14R,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]indene-1,3-dione
CID 3246271
(1S,2R,3R,5R,11S,12S,15S,16S)-15-[tert-butyl(dimethyl)silyl]oxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one
CID 23256524
2-hydroxy-2-[[(8S,9S,10S,13S,14R,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]indene-1,3-dione
CID 125125195
17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22671186

Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 139756984) is (7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CN(C)c1ccc([C@@H]2CC3=CC(=O)CC[C@@H]3[C@H]3CC[C@]4(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]32)cc1.
What is the InChIKey of (7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LZKZGYNBYQWPEH-KJRDOKGCSA-N. The full InChI is InChI=1S/C32H49NO2Si/c1-31(2,3)36(7,8)35-29-16-15-28-30-26(17-18-32(28,29)4)25-14-13-24(34)19-22(25)20-27(30)21-9-11-23(12-10-21)33(5)6/h9-12,19,25-30H,13-18,20H2,1-8H3/t25-,26+,27-,28-,29-,30-,32-/m0/s1.
What are the key properties of (7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 507.84 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,10R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 139756984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).