ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate

C39H72O4Si2 — CID 18649651

IUPACethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
SMILESCCOC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=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/C39H72O4Si2/c1-15-41-35(40)18-16-17-27(2)31-21-22-32-30-20-19-28-25-29(42-44(11,12)36(3,4)5)26-34(43-45(13,14)37(6,7)8)39(28,10)33(30)23-24-38(31,32)9/h19,27,29-34H,15-18,20-26H2,1-14H3/t27-,29-,30+,31-,32+,33+,34+,38-,39+/m1/s1
InChIKeyNKWOVISCHRBRPH-CJWNPHNTSA-N
MW661.17 g/mol
LogP11.33
Rot. Bonds10

About ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate

ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate (PubChem CID 18649651) has the molecular formula C39H72O4Si2 and a molecular weight of 661.17 g/mol. Its IUPAC name is ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate.

Molecular Properties

Compound Nameethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
PubChem CID18649651
Molecular FormulaC39H72O4Si2
Molecular Weight661.17 g/mol
Exact Mass660.50
IUPAC Nameethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
SMILESCCOC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=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/C39H72O4Si2/c1-15-41-35(40)18-16-17-27(2)31-21-22-32-30-20-19-28-25-29(42-44(11,12)36(3,4)5)26-34(43-45(13,14)37(6,7)8)39(28,10)33(30)23-24-38(31,32)9/h19,27,29-34H,15-18,20-26H2,1-14H3/t27-,29-,30+,31-,32+,33+,34+,38-,39+/m1/s1
InChIKeyNKWOVISCHRBRPH-CJWNPHNTSA-N
XLogP11.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.17
LogP ≤ 511.33
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 ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate?
The IUPAC name of ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate (CID 18649651) is ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate.
What is the SMILES notation for ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate?
The canonical SMILES for ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate is CCOC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=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 (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate?
The InChIKey is NKWOVISCHRBRPH-CJWNPHNTSA-N. The full InChI is InChI=1S/C39H72O4Si2/c1-15-41-35(40)18-16-17-27(2)31-21-22-32-30-20-19-28-25-29(42-44(11,12)36(3,4)5)26-34(43-45(13,14)37(6,7)8)39(28,10)33(30)23-24-38(31,32)9/h19,27,29-34H,15-18,20-26H2,1-14H3/t27-,29-,30+,31-,32+,33+,34+,38-,39+/m1/s1.
What are the key properties of ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate?
ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate has a molecular weight of 661.17 g/mol, XLogP of 11.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate is sourced from PubChem (CID 18649651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).