[(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C36H54O3Si — CID 70168363

IUPAC[(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C36H54O3Si/c1-24(39-40(9,10)33(2,3)4)27-17-18-28-26-16-19-30-34(5,6)31(38-32(37)25-14-12-11-13-15-25)21-23-36(30,8)29(26)20-22-35(27,28)7/h11-15,18,24,27,30-31H,16-17,19-23H2,1-10H3/t24-,27-,30+,31+,35-,36-/m1/s1
InChIKeyKYLAHYJRESVTCG-FRYHIYKTSA-N
MW562.91 g/mol
LogP9.90
Rot. Bonds5

About [(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 70168363) has the molecular formula C36H54O3Si and a molecular weight of 562.91 g/mol. Its IUPAC name is [(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID70168363
Molecular FormulaC36H54O3Si
Molecular Weight562.91 g/mol
Exact Mass562.38
IUPAC Name[(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C36H54O3Si/c1-24(39-40(9,10)33(2,3)4)27-17-18-28-26-16-19-30-34(5,6)31(38-32(37)25-14-12-11-13-15-25)21-23-36(30,8)29(26)20-22-35(27,28)7/h11-15,18,24,27,30-31H,16-17,19-23H2,1-10H3/t24-,27-,30+,31+,35-,36-/m1/s1
InChIKeyKYLAHYJRESVTCG-FRYHIYKTSA-N
XLogP9.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.91
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 70168363) is [(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3.
What is the InChIKey of [(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is KYLAHYJRESVTCG-FRYHIYKTSA-N. The full InChI is InChI=1S/C36H54O3Si/c1-24(39-40(9,10)33(2,3)4)27-17-18-28-26-16-19-30-34(5,6)31(38-32(37)25-14-12-11-13-15-25)21-23-36(30,8)29(26)20-22-35(27,28)7/h11-15,18,24,27,30-31H,16-17,19-23H2,1-10H3/t24-,27-,30+,31+,35-,36-/m1/s1.
What are the key properties of [(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 562.91 g/mol, XLogP of 9.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 70168363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).