tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane

C36H68OSi — CID 67788441

IUPACtert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane
SMILESCC(CCCCO[Si](C)(C)C(C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H68OSi/c1-27(15-11-13-26-37-38(8,9)34(3,4)5)16-14-17-28(2)31-21-22-32-30-20-19-29-18-10-12-24-35(29,6)33(30)23-25-36(31,32)7/h27-33H,10-26H2,1-9H3/t27?,28-,29?,30+,31-,32+,33+,35+,36-/m1/s1
InChIKeyYJUZXAPOAKPQGX-DYNBVCDYSA-N
MW545.03 g/mol
LogP11.67
Rot. Bonds11

About tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane

tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane (PubChem CID 67788441) has the molecular formula C36H68OSi and a molecular weight of 545.03 g/mol. Its IUPAC name is tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane
PubChem CID67788441
Molecular FormulaC36H68OSi
Molecular Weight545.03 g/mol
Exact Mass544.50
IUPAC Nametert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane
SMILESCC(CCCCO[Si](C)(C)C(C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H68OSi/c1-27(15-11-13-26-37-38(8,9)34(3,4)5)16-14-17-28(2)31-21-22-32-30-20-19-29-18-10-12-24-35(29,6)33(30)23-25-36(31,32)7/h27-33H,10-26H2,1-9H3/t27?,28-,29?,30+,31-,32+,33+,35+,36-/m1/s1
InChIKeyYJUZXAPOAKPQGX-DYNBVCDYSA-N
XLogP11.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.03
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane with MolForge

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Related Compounds

(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2,6,10,15,19,23-hexamethyltetracosane
CID 167615912
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-1-ol;methoxymethane
CID 69168181
(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol
CID 144664040
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
(5S,10S,13R,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
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[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
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[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 2-methylpropanoate
CID 141134275

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane (CID 67788441) is tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane is CC(CCCCO[Si](C)(C)C(C)(C)C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane?
The InChIKey is YJUZXAPOAKPQGX-DYNBVCDYSA-N. The full InChI is InChI=1S/C36H68OSi/c1-27(15-11-13-26-37-38(8,9)34(3,4)5)16-14-17-28(2)31-21-22-32-30-20-19-29-18-10-12-24-35(29,6)33(30)23-25-36(31,32)7/h27-33H,10-26H2,1-9H3/t27?,28-,29?,30+,31-,32+,33+,35+,36-/m1/s1.
What are the key properties of tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane?
tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane has a molecular weight of 545.03 g/mol, XLogP of 11.67, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(9R)-9-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyldecoxy]-dimethylsilane is sourced from PubChem (CID 67788441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).