[6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane

C47H84O4Si3 — CID 12020105

IUPAC[6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane
SMILESCCC(C#CCO[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)(CC)O[Si](CC)(CC)CC
InChIInChI=1S/C47H84O4Si3/c1-19-47(20-2,51-54(21-3,22-4)23-5)30-24-32-48-35(6)39-27-28-40-38-26-25-36-33-37(49-52(15,16)43(7,8)9)34-42(50-53(17,18)44(10,11)12)46(36,14)41(38)29-31-45(39,40)13/h25-27,35,37,40-42H,19-23,28-29,31-34H2,1-18H3/t35-,37-,40+,41+,42+,45-,46+/m1/s1
InChIKeySOCHWPHVZYQFPQ-CNXOTTDHSA-N
MW797.44 g/mol
LogP13.79
Rot. Bonds14

About [6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane

[6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane (PubChem CID 12020105) has the molecular formula C47H84O4Si3 and a molecular weight of 797.44 g/mol. Its IUPAC name is [6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane
PubChem CID12020105
Molecular FormulaC47H84O4Si3
Molecular Weight797.44 g/mol
Exact Mass796.57
IUPAC Name[6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane
SMILESCCC(C#CCO[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)(CC)O[Si](CC)(CC)CC
InChIInChI=1S/C47H84O4Si3/c1-19-47(20-2,51-54(21-3,22-4)23-5)30-24-32-48-35(6)39-27-28-40-38-26-25-36-33-37(49-52(15,16)43(7,8)9)34-42(50-53(17,18)44(10,11)12)46(36,14)41(38)29-31-45(39,40)13/h25-27,35,37,40-42H,19-23,28-29,31-34H2,1-18H3/t35-,37-,40+,41+,42+,45-,46+/m1/s1
InChIKeySOCHWPHVZYQFPQ-CNXOTTDHSA-N
XLogP13.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.44
LogP ≤ 513.79
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane?
The IUPAC name of [6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane (CID 12020105) is [6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane.
What is the SMILES notation for [6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane?
The canonical SMILES for [6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane is CCC(C#CCO[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)(CC)O[Si](CC)(CC)CC.
What is the InChIKey of [6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane?
The InChIKey is SOCHWPHVZYQFPQ-CNXOTTDHSA-N. The full InChI is InChI=1S/C47H84O4Si3/c1-19-47(20-2,51-54(21-3,22-4)23-5)30-24-32-48-35(6)39-27-28-40-38-26-25-36-33-37(49-52(15,16)43(7,8)9)34-42(50-53(17,18)44(10,11)12)46(36,14)41(38)29-31-45(39,40)13/h25-27,35,37,40-42H,19-23,28-29,31-34H2,1-18H3/t35-,37-,40+,41+,42+,45-,46+/m1/s1.
What are the key properties of [6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane?
[6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane has a molecular weight of 797.44 g/mol, XLogP of 13.79, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1R)-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]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane is sourced from PubChem (CID 12020105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).