tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

C37H64N2O2SSi2 — CID 15481966

IUPACtert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]3CC[C@]2(CCSc2ncccn2)C1
InChIInChI=1S/C37H64N2O2SSi2/c1-33(2,3)43(9,10)40-27-16-20-36(8)30-18-19-35(7)29(14-15-31(35)41-44(11,12)34(4,5)6)28(30)17-21-37(36,26-27)22-25-42-32-38-23-13-24-39-32/h13,18,23-24,27-29,31H,14-17,19-22,25-26H2,1-12H3/t27-,28-,29-,31-,35-,36+,37-/m0/s1
InChIKeyBRDCONLAOWARDQ-RHCATBQASA-N
MW657.17 g/mol
LogP11.07
Rot. Bonds8

About tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (PubChem CID 15481966) has the molecular formula C37H64N2O2SSi2 and a molecular weight of 657.17 g/mol. Its IUPAC name is tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
PubChem CID15481966
Molecular FormulaC37H64N2O2SSi2
Molecular Weight657.17 g/mol
Exact Mass656.42
IUPAC Nametert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]3CC[C@]2(CCSc2ncccn2)C1
InChIInChI=1S/C37H64N2O2SSi2/c1-33(2,3)43(9,10)40-27-16-20-36(8)30-18-19-35(7)29(14-15-31(35)41-44(11,12)34(4,5)6)28(30)17-21-37(36,26-27)22-25-42-32-38-23-13-24-39-32/h13,18,23-24,27-29,31H,14-17,19-22,25-26H2,1-12H3/t27-,28-,29-,31-,35-,36+,37-/m0/s1
InChIKeyBRDCONLAOWARDQ-RHCATBQASA-N
XLogP11.07
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane with MolForge

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Related Compounds

3-[(3S,5S,8S,10S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-yl]propanenitrile
CID 15481973
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
[3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)cyclopentyl]methanol
CID 140956891
9-[3-[tert-butyl(dimethyl)silyl]oxy-1-(9-hydroxynonyl)cyclopentyl]nonan-1-ol
CID 140956897
10-[3-[tert-butyl(dimethyl)silyl]oxy-1-(10-oxodecyl)cyclopentyl]decanal
CID 140956876
(8S,10R,13S,14S)-17-[2,2-dimethylpropyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91543936
(3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol
CID 10918647
tert-butyl-[[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 139603690
(7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol
CID 11475940
tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 11395832
(5S,8S,9R,10S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10319182
methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate
CID 102041496

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (CID 15481966) is tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@H]3CC[C@]2(CCSc2ncccn2)C1.
What is the InChIKey of tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The InChIKey is BRDCONLAOWARDQ-RHCATBQASA-N. The full InChI is InChI=1S/C37H64N2O2SSi2/c1-33(2,3)43(9,10)40-27-16-20-36(8)30-18-19-35(7)29(14-15-31(35)41-44(11,12)34(4,5)6)28(30)17-21-37(36,26-27)22-25-42-32-38-23-13-24-39-32/h13,18,23-24,27-29,31H,14-17,19-22,25-26H2,1-12H3/t27-,28-,29-,31-,35-,36+,37-/m0/s1.
What are the key properties of tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane has a molecular weight of 657.17 g/mol, XLogP of 11.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S,5R,8S,10S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-5-(2-pyrimidin-2-ylsulfanylethyl)-1,2,3,4,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is sourced from PubChem (CID 15481966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).