ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate

C38H68O5Si2 — CID 134990412

IUPACethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate
SMILESCCOC(=O)CCO[C@@H](C)[C@H]1CC[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/C38H68O5Si2/c1-15-40-34(39)21-23-41-26(2)30-18-19-31-29-17-16-27-24-28(42-44(11,12)35(3,4)5)25-33(43-45(13,14)36(6,7)8)38(27,10)32(29)20-22-37(30,31)9/h16-17,26,28,30-33H,15,18-25H2,1-14H3/t26-,28+,30+,31-,32-,33-,37+,38-/m0/s1
InChIKeyOJGIRUVQFXCBFP-QTNJQGLXSA-N
MW661.13 g/mol
LogP10.23
Rot. Bonds10

About ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate

ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate (PubChem CID 134990412) has the molecular formula C38H68O5Si2 and a molecular weight of 661.13 g/mol. Its IUPAC name is ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate
PubChem CID134990412
Molecular FormulaC38H68O5Si2
Molecular Weight661.13 g/mol
Exact Mass660.46
IUPAC Nameethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate
SMILESCCOC(=O)CCO[C@@H](C)[C@H]1CC[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/C38H68O5Si2/c1-15-40-34(39)21-23-41-26(2)30-18-19-31-29-17-16-27-24-28(42-44(11,12)35(3,4)5)25-33(43-45(13,14)36(6,7)8)38(27,10)32(29)20-22-37(30,31)9/h16-17,26,28,30-33H,15,18-25H2,1-14H3/t26-,28+,30+,31-,32-,33-,37+,38-/m0/s1
InChIKeyOJGIRUVQFXCBFP-QTNJQGLXSA-N
XLogP10.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.13
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate?
The IUPAC name of ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate (CID 134990412) is ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate.
What is the SMILES notation for ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate?
The canonical SMILES for ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate is CCOC(=O)CCO[C@@H](C)[C@H]1CC[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 ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate?
The InChIKey is OJGIRUVQFXCBFP-QTNJQGLXSA-N. The full InChI is InChI=1S/C38H68O5Si2/c1-15-40-34(39)21-23-41-26(2)30-18-19-31-29-17-16-27-24-28(42-44(11,12)35(3,4)5)25-33(43-45(13,14)36(6,7)8)38(27,10)32(29)20-22-37(30,31)9/h16-17,26,28,30-33H,15,18-25H2,1-14H3/t26-,28+,30+,31-,32-,33-,37+,38-/m0/s1.
What are the key properties of ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate?
ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate has a molecular weight of 661.13 g/mol, XLogP of 10.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]propanoate is sourced from PubChem (CID 134990412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).