tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

C36H62O3Si — CID 23250182

IUPACtert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESC/C=C1/C[C@@H](CCCCOC2CCCCO2)[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H62O3Si/c1-9-27-24-26(14-10-12-22-37-32-15-11-13-23-38-32)33-30-17-16-28-25-29(39-40(7,8)34(2,3)4)18-20-35(28,5)31(30)19-21-36(27,33)6/h9,16,26,29-33H,10-15,17-25H2,1-8H3/b27-9-/t26-,29+,30-,31+,32?,33+,35+,36-/m1/s1
InChIKeyBZPFYWJLKIRNDY-UMMXCDIZSA-N
MW570.98 g/mol
LogP10.23
Rot. Bonds8

About tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (PubChem CID 23250182) has the molecular formula C36H62O3Si and a molecular weight of 570.98 g/mol. Its IUPAC name is tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
PubChem CID23250182
Molecular FormulaC36H62O3Si
Molecular Weight570.98 g/mol
Exact Mass570.45
IUPAC Nametert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESC/C=C1/C[C@@H](CCCCOC2CCCCO2)[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H62O3Si/c1-9-27-24-26(14-10-12-22-37-32-15-11-13-23-38-32)33-30-17-16-28-25-29(39-40(7,8)34(2,3)4)18-20-35(28,5)31(30)19-21-36(27,33)6/h9,16,26,29-33H,10-15,17-25H2,1-8H3/b27-9-/t26-,29+,30-,31+,32?,33+,35+,36-/m1/s1
InChIKeyBZPFYWJLKIRNDY-UMMXCDIZSA-N
XLogP10.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.98
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (CID 23250182) is tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is C/C=C1/C[C@@H](CCCCOC2CCCCO2)[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The InChIKey is BZPFYWJLKIRNDY-UMMXCDIZSA-N. The full InChI is InChI=1S/C36H62O3Si/c1-9-27-24-26(14-10-12-22-37-32-15-11-13-23-38-32)33-30-17-16-28-25-29(39-40(7,8)34(2,3)4)18-20-35(28,5)31(30)19-21-36(27,33)6/h9,16,26,29-33H,10-15,17-25H2,1-8H3/b27-9-/t26-,29+,30-,31+,32?,33+,35+,36-/m1/s1.
What are the key properties of tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane has a molecular weight of 570.98 g/mol, XLogP of 10.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S,8R,9S,10R,13S,14S,15R,17Z)-17-ethylidene-10,13-dimethyl-15-[4-(oxan-2-yloxy)butyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 23250182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).