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

C33H54O4Si — CID 151807340

IUPACtert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate
SMILESCC(C)(C)OC(=O)CO[C@@H](CO[Si](C)(C)C(C)(C)C)C1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54O4Si/c1-30(2,3)37-29(34)22-35-28(21-36-38(9,10)31(4,5)6)27-17-16-25-24-15-14-23-13-11-12-19-32(23,7)26(24)18-20-33(25,27)8/h14-15,17,25-26,28H,11-13,16,18-22H2,1-10H3/t25-,26-,28-,32-,33-/m0/s1
InChIKeyRZWOWUZWPKAFPQ-MHMCFALESA-N
MW542.88 g/mol
LogP8.54
Rot. Bonds7

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

tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate (PubChem CID 151807340) has the molecular formula C33H54O4Si and a molecular weight of 542.88 g/mol. Its IUPAC name is tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate
PubChem CID151807340
Molecular FormulaC33H54O4Si
Molecular Weight542.88 g/mol
Exact Mass542.38
IUPAC Nametert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate
SMILESCC(C)(C)OC(=O)CO[C@@H](CO[Si](C)(C)C(C)(C)C)C1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54O4Si/c1-30(2,3)37-29(34)22-35-28(21-36-38(9,10)31(4,5)6)27-17-16-25-24-15-14-23-13-11-12-19-32(23,7)26(24)18-20-33(25,27)8/h14-15,17,25-26,28H,11-13,16,18-22H2,1-10H3/t25-,26-,28-,32-,33-/m0/s1
InChIKeyRZWOWUZWPKAFPQ-MHMCFALESA-N
XLogP8.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.88
LogP ≤ 58.54
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 tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate with MolForge

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Related Compounds

(9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 150471804
(9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 159345713
(9S,10R,13S,14R,16S,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 160844141
(1R)-1-[(9S,10R,13S,14S)-3,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 70149392
(9S,10R,13S,14R,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 158972228
4-[1-[(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-methylbutan-2-ol
CID 70007160
(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 12019513
(6S)-6-[(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]-2-methylheptan-2-ol
CID 12020964
CID 177344238
CID 177344238
(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70007616
ethyl (5S)-5-[(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]hex-2-enoate
CID 91251284
(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70008626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate (CID 151807340) is tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate is CC(C)(C)OC(=O)CO[C@@H](CO[Si](C)(C)C(C)(C)C)C1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate?
The InChIKey is RZWOWUZWPKAFPQ-MHMCFALESA-N. The full InChI is InChI=1S/C33H54O4Si/c1-30(2,3)37-29(34)22-35-28(21-36-38(9,10)31(4,5)6)27-17-16-25-24-15-14-23-13-11-12-19-32(23,7)26(24)18-20-33(25,27)8/h14-15,17,25-26,28H,11-13,16,18-22H2,1-10H3/t25-,26-,28-,32-,33-/m0/s1.
What are the key properties of tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate?
tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate has a molecular weight of 542.88 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate is sourced from PubChem (CID 151807340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).