[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate

C31H52O5Si — CID 10649954

IUPAC[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
SMILESCOCO[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C31H52O5Si/c1-20(35-21(2)32)25-13-14-26-24-12-11-22-17-23(34-19-33-8)18-28(36-37(9,10)29(3,4)5)31(22,7)27(24)15-16-30(25,26)6/h11-12,20,23,25-28H,13-19H2,1-10H3/t20-,23+,25+,26-,27-,28-,30+,31-/m0/s1
InChIKeyXRNRHKBFABUDBV-HVFPNMIDSA-N
MW532.84 g/mol
LogP7.43
Rot. Bonds7

About [(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate

[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate (PubChem CID 10649954) has the molecular formula C31H52O5Si and a molecular weight of 532.84 g/mol. Its IUPAC name is [(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
PubChem CID10649954
Molecular FormulaC31H52O5Si
Molecular Weight532.84 g/mol
Exact Mass532.36
IUPAC Name[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
SMILESCOCO[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C31H52O5Si/c1-20(35-21(2)32)25-13-14-26-24-12-11-22-17-23(34-19-33-8)18-28(36-37(9,10)29(3,4)5)31(22,7)27(24)15-16-30(25,26)6/h11-12,20,23,25-28H,13-19H2,1-10H3/t20-,23+,25+,26-,27-,28-,30+,31-/m0/s1
InChIKeyXRNRHKBFABUDBV-HVFPNMIDSA-N
XLogP7.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.84
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate (CID 10649954) is [(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate is COCO[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The InChIKey is XRNRHKBFABUDBV-HVFPNMIDSA-N. The full InChI is InChI=1S/C31H52O5Si/c1-20(35-21(2)32)25-13-14-26-24-12-11-22-17-23(34-19-33-8)18-28(36-37(9,10)29(3,4)5)31(22,7)27(24)15-16-30(25,26)6/h11-12,20,23,25-28H,13-19H2,1-10H3/t20-,23+,25+,26-,27-,28-,30+,31-/m0/s1.
What are the key properties of [(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate?
[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate has a molecular weight of 532.84 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate is sourced from PubChem (CID 10649954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).