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

C69H92O11Si2 — CID 56926734

IUPAC[(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)O1
InChIInChI=1S/C69H92O11Si2/c1-45-63(58(76-47(3)70)42-61(74-45)77-50-34-37-67(10)49(41-50)32-33-57-56(67)35-38-68(11)55(36-39-69(57,68)72)48-40-60(71)73-44-48)78-62-43-59(79-81(65(4,5)6,51-24-16-12-17-25-51)52-26-18-13-19-27-52)64(46(2)75-62)80-82(66(7,8)9,53-28-20-14-21-29-53)54-30-22-15-23-31-54/h12-31,40,45-46,49-50,55-59,61-64,72H,32-39,41-44H2,1-11H3/t45-,46-,49-,50+,55-,56+,57-,58+,59+,61+,62+,63-,64-,67+,68-,69+/m1/s1
InChIKeyXPDHFQIAHPKFEK-XFZSXDRGSA-N
MW1153.66 g/mol
LogP11.11
Rot. Bonds14

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

[(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate (PubChem CID 56926734) has the molecular formula C69H92O11Si2 and a molecular weight of 1153.66 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate
PubChem CID56926734
Molecular FormulaC69H92O11Si2
Molecular Weight1153.66 g/mol
Exact Mass1152.62
IUPAC Name[(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)O1
InChIInChI=1S/C69H92O11Si2/c1-45-63(58(76-47(3)70)42-61(74-45)77-50-34-37-67(10)49(41-50)32-33-57-56(67)35-38-68(11)55(36-39-69(57,68)72)48-40-60(71)73-44-48)78-62-43-59(79-81(65(4,5)6,51-24-16-12-17-25-51)52-26-18-13-19-27-52)64(46(2)75-62)80-82(66(7,8)9,53-28-20-14-21-29-53)54-30-22-15-23-31-54/h12-31,40,45-46,49-50,55-59,61-64,72H,32-39,41-44H2,1-11H3/t45-,46-,49-,50+,55-,56+,57-,58+,59+,61+,62+,63-,64-,67+,68-,69+/m1/s1
InChIKeyXPDHFQIAHPKFEK-XFZSXDRGSA-N
XLogP11.11
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.66
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,3R,4S,6R)-3-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate
CID 11961871
[(2R,3R,4S,6R)-3-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate
CID 11961868
[(2R,3R,4S,6S)-6-[(2R,3S,4S,6R)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 124868005
[(2R,3R,4R,6S)-6-[(2R,3R,4R,6R)-4-hydroxy-6-[(2R,3R,4R,6S)-4-hydroxy-6-[[(3R,5R,8S,9S,10S,13R,14R,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 124921437
[(2R,3S,4S,6R)-6-[(2R,3R,4S,6R)-4-hydroxy-6-[(2R,3R,4S,6S)-4-hydroxy-6-[[(3S,5S,8S,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 125040919
[(2R,3S,4S,6R)-6-[(2R,3R,4S,6R)-4-hydroxy-6-[(2R,3R,4S,6S)-4-hydroxy-6-[[(3S,5S,8S,9R,10S,13S,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 125040921
3-[(3S,10S,13R,14S)-3-[(2R,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 23304436
3-[(3S,5R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 23304696
3-[(3S,5S,8S,9R,10S,13R,14S,17S)-14-hydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 124936381
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 16756311
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11968425
3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146507384

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate (CID 56926734) is [(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate is CC(=O)O[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C)O1.
What is the InChIKey of [(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate?
The InChIKey is XPDHFQIAHPKFEK-XFZSXDRGSA-N. The full InChI is InChI=1S/C69H92O11Si2/c1-45-63(58(76-47(3)70)42-61(74-45)77-50-34-37-67(10)49(41-50)32-33-57-56(67)35-38-68(11)55(36-39-69(57,68)72)48-40-60(71)73-44-48)78-62-43-59(79-81(65(4,5)6,51-24-16-12-17-25-51)52-26-18-13-19-27-52)64(46(2)75-62)80-82(66(7,8)9,53-28-20-14-21-29-53)54-30-22-15-23-31-54/h12-31,40,45-46,49-50,55-59,61-64,72H,32-39,41-44H2,1-11H3/t45-,46-,49-,50+,55-,56+,57-,58+,59+,61+,62+,63-,64-,67+,68-,69+/m1/s1.
What are the key properties of [(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate?
[(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate has a molecular weight of 1153.66 g/mol, XLogP of 11.11, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6R)-3-[(2S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate is sourced from PubChem (CID 56926734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).