[(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane

C45H82O4Si3 — CID 12020059

IUPAC[(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)/C=C/CO[C@@H](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/C45H82O4Si3/c1-19-52(20-2,21-3)49-43(11,12)28-22-30-46-33(4)37-25-26-38-36-24-23-34-31-35(47-50(15,16)41(5,6)7)32-40(48-51(17,18)42(8,9)10)45(34,14)39(36)27-29-44(37,38)13/h22-25,28,33,35,38-40H,19-21,26-27,29-32H2,1-18H3/b28-22+/t33-,35+,38-,39-,40-,44+,45-/m0/s1
InChIKeyKRACFRCXHPWCTB-XPMBGNHTSA-N
MW771.40 g/mol
LogP13.56
Rot. Bonds14

About [(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane

[(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane (PubChem CID 12020059) has the molecular formula C45H82O4Si3 and a molecular weight of 771.40 g/mol. Its IUPAC name is [(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane
PubChem CID12020059
Molecular FormulaC45H82O4Si3
Molecular Weight771.40 g/mol
Exact Mass770.55
IUPAC Name[(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)/C=C/CO[C@@H](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/C45H82O4Si3/c1-19-52(20-2,21-3)49-43(11,12)28-22-30-46-33(4)37-25-26-38-36-24-23-34-31-35(47-50(15,16)41(5,6)7)32-40(48-51(17,18)42(8,9)10)45(34,14)39(36)27-29-44(37,38)13/h22-25,28,33,35,38-40H,19-21,26-27,29-32H2,1-18H3/b28-22+/t33-,35+,38-,39-,40-,44+,45-/m0/s1
InChIKeyKRACFRCXHPWCTB-XPMBGNHTSA-N
XLogP13.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.40
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane?
The IUPAC name of [(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane (CID 12020059) is [(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane.
What is the SMILES notation for [(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane?
The canonical SMILES for [(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane is CC[Si](CC)(CC)OC(C)(C)/C=C/CO[C@@H](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 [(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane?
The InChIKey is KRACFRCXHPWCTB-XPMBGNHTSA-N. The full InChI is InChI=1S/C45H82O4Si3/c1-19-52(20-2,21-3)49-43(11,12)28-22-30-46-33(4)37-25-26-38-36-24-23-34-31-35(47-50(15,16)41(5,6)7)32-40(48-51(17,18)42(8,9)10)45(34,14)39(36)27-29-44(37,38)13/h22-25,28,33,35,38-40H,19-21,26-27,29-32H2,1-18H3/b28-22+/t33-,35+,38-,39-,40-,44+,45-/m0/s1.
What are the key properties of [(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane?
[(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane has a molecular weight of 771.40 g/mol, XLogP of 13.56, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(1S)-1-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylpent-3-en-2-yl]oxy-triethylsilane is sourced from PubChem (CID 12020059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).