[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate

C36H56O6Si — CID 90027360

IUPAC[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate
SMILESCOCO[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H56O6Si/c1-34(2,3)43(7,8)41-22-30(37)29-17-16-27-26-15-14-25-20-31(40-23-39-6)32(42-33(38)24-12-10-9-11-13-24)21-36(25,5)28(26)18-19-35(27,29)4/h9-13,25-29,31-32H,14-23H2,1-8H3/t25-,26-,27-,28-,29+,31-,32-,35-,36-/m0/s1
InChIKeyZSVBQFXPHYKTIG-LFRAYHBPSA-N
MW612.92 g/mol
LogP8.06
Rot. Bonds9

About [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate

[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate (PubChem CID 90027360) has the molecular formula C36H56O6Si and a molecular weight of 612.92 g/mol. Its IUPAC name is [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate
PubChem CID90027360
Molecular FormulaC36H56O6Si
Molecular Weight612.92 g/mol
Exact Mass612.38
IUPAC Name[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate
SMILESCOCO[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H56O6Si/c1-34(2,3)43(7,8)41-22-30(37)29-17-16-27-26-15-14-25-20-31(40-23-39-6)32(42-33(38)24-12-10-9-11-13-24)21-36(25,5)28(26)18-19-35(27,29)4/h9-13,25-29,31-32H,14-23H2,1-8H3/t25-,26-,27-,28-,29+,31-,32-,35-,36-/m0/s1
InChIKeyZSVBQFXPHYKTIG-LFRAYHBPSA-N
XLogP8.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.92
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate with MolForge

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Related Compounds

Cholesteryl Benzoate
CID 2723613
[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 118733836
[(5S,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 118733977
[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-[(2R)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 118733982
[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-[(2S)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 118733983
[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 118733988
[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 118733989
Phenacyl 2-(3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propanoate
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Lupeol benzoate
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(3beta)-Stigmast-5-en-3-yl benzoate
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CID 102013
[(5R,7R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-[(2S)-oxan-2-yl]oxy-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 53252500

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate?
The IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate (CID 90027360) is [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate.
What is the SMILES notation for [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate?
The canonical SMILES for [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate is COCO[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)CO[Si](C)(C)C(C)(C)C)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate?
The InChIKey is ZSVBQFXPHYKTIG-LFRAYHBPSA-N. The full InChI is InChI=1S/C36H56O6Si/c1-34(2,3)43(7,8)41-22-30(37)29-17-16-27-26-15-14-25-20-31(40-23-39-6)32(42-33(38)24-12-10-9-11-13-24)21-36(25,5)28(26)18-19-35(27,29)4/h9-13,25-29,31-32H,14-23H2,1-8H3/t25-,26-,27-,28-,29+,31-,32-,35-,36-/m0/s1.
What are the key properties of [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate?
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate has a molecular weight of 612.92 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] benzoate is sourced from PubChem (CID 90027360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).