tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane

C39H74O2Si2 — CID 135011877

IUPACtert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane
SMILESC[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H74O2Si2/c1-28(27-40-42(11,12)36(3,4)5)16-15-17-29(2)33-20-21-34-32-19-18-30-26-31(41-43(13,14)37(6,7)8)22-24-38(30,9)35(32)23-25-39(33,34)10/h19,28-31,33-35H,15-18,20-27H2,1-14H3/t28-,29-,30+,31+,33-,34+,35+,38+,39-/m1/s1
InChIKeyULKVQFVLUPWIPF-CZIBKGJMSA-N
MW631.19 g/mol
LogP12.42
Rot. Bonds10

About tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane

tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane (PubChem CID 135011877) has the molecular formula C39H74O2Si2 and a molecular weight of 631.19 g/mol. Its IUPAC name is tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane
PubChem CID135011877
Molecular FormulaC39H74O2Si2
Molecular Weight631.19 g/mol
Exact Mass630.52
IUPAC Nametert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane
SMILESC[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H74O2Si2/c1-28(27-40-42(11,12)36(3,4)5)16-15-17-29(2)33-20-21-34-32-19-18-30-26-31(41-43(13,14)37(6,7)8)22-24-38(30,9)35(32)23-25-39(33,34)10/h19,28-31,33-35H,15-18,20-27H2,1-14H3/t28-,29-,30+,31+,33-,34+,35+,38+,39-/m1/s1
InChIKeyULKVQFVLUPWIPF-CZIBKGJMSA-N
XLogP12.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.19
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane (CID 135011877) is tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane is C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane?
The InChIKey is ULKVQFVLUPWIPF-CZIBKGJMSA-N. The full InChI is InChI=1S/C39H74O2Si2/c1-28(27-40-42(11,12)36(3,4)5)16-15-17-29(2)33-20-21-34-32-19-18-30-26-31(41-43(13,14)37(6,7)8)22-24-38(30,9)35(32)23-25-39(33,34)10/h19,28-31,33-35H,15-18,20-27H2,1-14H3/t28-,29-,30+,31+,33-,34+,35+,38+,39-/m1/s1.
What are the key properties of tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane?
tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane has a molecular weight of 631.19 g/mol, XLogP of 12.42, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-dimethylsilane is sourced from PubChem (CID 135011877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).