tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

C33H58O2Si2 — CID 70299839

IUPACtert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESC/C=C1\CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H58O2Si2/c1-14-23-16-18-27-26-17-15-24-21-25(34-36(10,11)30(2,3)4)22-29(35-37(12,13)31(5,6)7)33(24,9)28(26)19-20-32(23,27)8/h14-15,17,25,27-29H,16,18-22H2,1-13H3/b23-14+/t25-,27+,28+,29+,32-,33+/m1/s1
InChIKeyRCVBXUUOBAWXOB-YTJPMCLGSA-N
MW543.00 g/mol
LogP10.21
Rot. Bonds4

About tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane

tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (PubChem CID 70299839) has the molecular formula C33H58O2Si2 and a molecular weight of 543.00 g/mol. Its IUPAC name is tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
PubChem CID70299839
Molecular FormulaC33H58O2Si2
Molecular Weight543.00 g/mol
Exact Mass542.40
IUPAC Nametert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
SMILESC/C=C1\CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H58O2Si2/c1-14-23-16-18-27-26-17-15-24-21-25(34-36(10,11)30(2,3)4)22-29(35-37(12,13)31(5,6)7)33(24,9)28(26)19-20-32(23,27)8/h14-15,17,25,27-29H,16,18-22H2,1-13H3/b23-14+/t25-,27+,28+,29+,32-,33+/m1/s1
InChIKeyRCVBXUUOBAWXOB-YTJPMCLGSA-N
XLogP10.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.00
LogP ≤ 510.21
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-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane (CID 70299839) is tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is C/C=C1\CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
The InChIKey is RCVBXUUOBAWXOB-YTJPMCLGSA-N. The full InChI is InChI=1S/C33H58O2Si2/c1-14-23-16-18-27-26-17-15-24-21-25(34-36(10,11)30(2,3)4)22-29(35-37(12,13)31(5,6)7)33(24,9)28(26)19-20-32(23,27)8/h14-15,17,25,27-29H,16,18-22H2,1-13H3/b23-14+/t25-,27+,28+,29+,32-,33+/m1/s1.
What are the key properties of tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane?
tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane has a molecular weight of 543.00 g/mol, XLogP of 10.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,3R,9S,10R,13S,14S,17E)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 70299839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).