[(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

C50H78O5Si2 — CID 11072861

IUPAC[(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C4CC[C@@]32C)[C@H]1[C@H](CCC=C(C)C)CO[Si](C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H78O5Si2/c1-34(2)21-20-22-37(33-53-57(13,38-23-16-14-17-24-38)39-25-18-15-19-26-39)45-41-31-42(52)46-48(8)29-28-43(55-56(11,12)47(5,6)7)35(3)40(48)27-30-49(46,9)50(41,10)32-44(45)54-36(4)51/h14-19,21,23-26,35,37,40-46,52H,20,22,27-33H2,1-13H3/t35-,37+,40?,41?,42+,43+,44-,45+,46-,48-,49-,50-/m0/s1
InChIKeyGPRSUGQIAVCFTA-LRQPAPOXSA-N
MW815.34 g/mol
LogP10.95
Rot. Bonds12

About [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

[(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 11072861) has the molecular formula C50H78O5Si2 and a molecular weight of 815.34 g/mol. Its IUPAC name is [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID11072861
Molecular FormulaC50H78O5Si2
Molecular Weight815.34 g/mol
Exact Mass814.54
IUPAC Name[(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C4CC[C@@]32C)[C@H]1[C@H](CCC=C(C)C)CO[Si](C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H78O5Si2/c1-34(2)21-20-22-37(33-53-57(13,38-23-16-14-17-24-38)39-25-18-15-19-26-39)45-41-31-42(52)46-48(8)29-28-43(55-56(11,12)47(5,6)7)35(3)40(48)27-30-49(46,9)50(41,10)32-44(45)54-36(4)51/h14-19,21,23-26,35,37,40-46,52H,20,22,27-33H2,1-13H3/t35-,37+,40?,41?,42+,43+,44-,45+,46-,48-,49-,50-/m0/s1
InChIKeyGPRSUGQIAVCFTA-LRQPAPOXSA-N
XLogP10.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.34
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 11072861) is [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C4CC[C@@]32C)[C@H]1[C@H](CCC=C(C)C)CO[Si](C)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is GPRSUGQIAVCFTA-LRQPAPOXSA-N. The full InChI is InChI=1S/C50H78O5Si2/c1-34(2)21-20-22-37(33-53-57(13,38-23-16-14-17-24-38)39-25-18-15-19-26-39)45-41-31-42(52)46-48(8)29-28-43(55-56(11,12)47(5,6)7)35(3)40(48)27-30-49(46,9)50(41,10)32-44(45)54-36(4)51/h14-19,21,23-26,35,37,40-46,52H,20,22,27-33H2,1-13H3/t35-,37+,40?,41?,42+,43+,44-,45+,46-,48-,49-,50-/m0/s1.
What are the key properties of [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
[(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 815.34 g/mol, XLogP of 10.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,8S,9S,10S,11R,14S,16S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,10,14-tetramethyl-17-[(2S)-6-methyl-1-[methyl(diphenyl)silyl]oxyhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 11072861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).