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

C45H66O4Si — CID 10699894

IUPACethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate
SMILESCCOC(=O)C(CC)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H66O4Si/c1-9-32(42(47)48-10-2)29-41(46)31(3)38-23-24-39-37-22-21-33-30-34(25-27-44(33,7)40(37)26-28-45(38,39)8)49-50(43(4,5)6,35-17-13-11-14-18-35)36-19-15-12-16-20-36/h11-21,31-32,34,37-41,46H,9-10,22-30H2,1-8H3/t31-,32?,34-,37-,38+,39-,40-,41-,44-,45+/m0/s1
InChIKeyUFQJKSNBQGQNHA-USLRSCDXSA-N
MW699.11 g/mol
LogP9.49
Rot. Bonds11

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

ethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate (PubChem CID 10699894) has the molecular formula C45H66O4Si and a molecular weight of 699.11 g/mol. Its IUPAC name is ethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate
PubChem CID10699894
Molecular FormulaC45H66O4Si
Molecular Weight699.11 g/mol
Exact Mass698.47
IUPAC Nameethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate
SMILESCCOC(=O)C(CC)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H66O4Si/c1-9-32(42(47)48-10-2)29-41(46)31(3)38-23-24-39-37-22-21-33-30-34(25-27-44(33,7)40(37)26-28-45(38,39)8)49-50(43(4,5)6,35-17-13-11-14-18-35)36-19-15-12-16-20-36/h11-21,31-32,34,37-41,46H,9-10,22-30H2,1-8H3/t31-,32?,34-,37-,38+,39-,40-,41-,44-,45+/m0/s1
InChIKeyUFQJKSNBQGQNHA-USLRSCDXSA-N
XLogP9.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.11
LogP ≤ 59.49
H-Bond Donors ≤ 51
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 (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate with MolForge

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Related Compounds

ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate
CID 10605436
1-[(3S,10R,13S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propane-1,3-diol
CID 72721969
tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-diphenylsilane
CID 102085635
ethyl (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[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]-2-phenylselanylacetate
CID 15011120
ethyl (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-[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]-2-phenylselanylacetate
CID 15011119
2-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[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]ethyl] 1-O-ethyl oxalate
CID 174147366
(8R,9S,10R,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 68725089
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane
CID 11398283
[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl] acetate
CID 11028927
[(3R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99600673
ethyl (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-[dimethyl(propan-2-yl)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 18649652
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70167438

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate?
The IUPAC name of ethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate (CID 10699894) is ethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate.
What is the SMILES notation for ethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate?
The canonical SMILES for ethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate is CCOC(=O)C(CC)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of ethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate?
The InChIKey is UFQJKSNBQGQNHA-USLRSCDXSA-N. The full InChI is InChI=1S/C45H66O4Si/c1-9-32(42(47)48-10-2)29-41(46)31(3)38-23-24-39-37-22-21-33-30-34(25-27-44(33,7)40(37)26-28-45(38,39)8)49-50(43(4,5)6,35-17-13-11-14-18-35)36-19-15-12-16-20-36/h11-21,31-32,34,37-41,46H,9-10,22-30H2,1-8H3/t31-,32?,34-,37-,38+,39-,40-,41-,44-,45+/m0/s1.
What are the key properties of ethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate?
ethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate has a molecular weight of 699.11 g/mol, XLogP of 9.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-ethyl-4-hydroxyhexanoate is sourced from PubChem (CID 10699894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).