(1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C57H62O3Si2 — CID 22801530

IUPAC(1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2CC(=O)C[C@H](C)[C@]2(CO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2CC[C@]3(C)[C@@H](O[Si](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@H]3[C@H]12
InChIInChI=1S/C57H62O3Si2/c1-42-38-44-40-45(58)39-43(2)57(44,41-59-61(46-22-10-4-11-23-46,47-24-12-5-13-25-47)48-26-14-6-15-27-48)53-36-37-56(3)52(55(42)53)34-35-54(56)60-62(49-28-16-7-17-29-49,50-30-18-8-19-31-50)51-32-20-9-21-33-51/h4-33,42-44,52-55H,34-41H2,1-3H3/t42-,43+,44+,52+,53+,54+,55+,56+,57+/m1/s1
InChIKeyWXQAEYHSYZRTBX-VJBNNYRXSA-N
MW851.29 g/mol
LogP8.81
Rot. Bonds11

About (1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22801530) has the molecular formula C57H62O3Si2 and a molecular weight of 851.29 g/mol. Its IUPAC name is (1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID22801530
Molecular FormulaC57H62O3Si2
Molecular Weight851.29 g/mol
Exact Mass850.42
IUPAC Name(1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2CC(=O)C[C@H](C)[C@]2(CO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2CC[C@]3(C)[C@@H](O[Si](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@H]3[C@H]12
InChIInChI=1S/C57H62O3Si2/c1-42-38-44-40-45(58)39-43(2)57(44,41-59-61(46-22-10-4-11-23-46,47-24-12-5-13-25-47)48-26-14-6-15-27-48)53-36-37-56(3)52(55(42)53)34-35-54(56)60-62(49-28-16-7-17-29-49,50-30-18-8-19-31-50)51-32-20-9-21-33-51/h4-33,42-44,52-55H,34-41H2,1-3H3/t42-,43+,44+,52+,53+,54+,55+,56+,57+/m1/s1
InChIKeyWXQAEYHSYZRTBX-VJBNNYRXSA-N
XLogP8.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.29
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 22801530) is (1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2CC(=O)C[C@H](C)[C@]2(CO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2CC[C@]3(C)[C@@H](O[Si](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@H]3[C@H]12.
What is the InChIKey of (1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WXQAEYHSYZRTBX-VJBNNYRXSA-N. The full InChI is InChI=1S/C57H62O3Si2/c1-42-38-44-40-45(58)39-43(2)57(44,41-59-61(46-22-10-4-11-23-46,47-24-12-5-13-25-47)48-26-14-6-15-27-48)53-36-37-56(3)52(55(42)53)34-35-54(56)60-62(49-28-16-7-17-29-49,50-30-18-8-19-31-50)51-32-20-9-21-33-51/h4-33,42-44,52-55H,34-41H2,1-3H3/t42-,43+,44+,52+,53+,54+,55+,56+,57+/m1/s1.
What are the key properties of (1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 851.29 g/mol, XLogP of 8.81, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R,8R,9S,10R,13S,14S,17S)-1,7,13-trimethyl-17-triphenylsilyloxy-10-(triphenylsilyloxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22801530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).