[(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate

C68H102O14S2Si — CID 11126074

IUPAC[(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate
SMILESCCSC1(SCC)C[C@H]2O[C@H]3C[C@@H](OC(C)=O)CC[C@H]4O[C@H]5CCCO[C@@H]5C[C@@H]4O[C@@H]3CC[C@@H]2O[C@@H]1/C=C\C[C@@H]1O[C@@H]2[C@@H](C)[C@H](OCc3ccccc3)[C@@H]3O[C@]4(C[C@H](OCc5ccccc5)CO4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C68H102O14S2Si/c1-12-83-68(84-13-2)38-60-54(32-31-53-56(77-60)34-48(74-45(6)69)29-30-52-57(76-53)35-55-50(75-52)27-21-33-70-55)78-61(68)28-20-26-51-58(82-85(10,11)66(7,8)9)36-59-62(79-51)43(4)63(72-40-47-24-18-15-19-25-47)65-64(80-59)42(3)44(5)67(81-65)37-49(41-73-67)71-39-46-22-16-14-17-23-46/h14-20,22-25,28,42-44,48-65H,12-13,21,26-27,29-41H2,1-11H3/b28-20-/t42-,43+,44-,48-,49-,50-,51-,52+,53+,54-,55+,56-,57-,58+,59-,60+,61+,62+,63-,64+,65-,67+/m0/s1
InChIKeyVANIZTCVQQWQCC-FKNCFJQMSA-N
MW1235.77 g/mol
LogP12.96
Rot. Bonds16

About [(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate

[(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate (PubChem CID 11126074) has the molecular formula C68H102O14S2Si and a molecular weight of 1235.77 g/mol. Its IUPAC name is [(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate
PubChem CID11126074
Molecular FormulaC68H102O14S2Si
Molecular Weight1235.77 g/mol
Exact Mass1234.65
IUPAC Name[(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate
SMILESCCSC1(SCC)C[C@H]2O[C@H]3C[C@@H](OC(C)=O)CC[C@H]4O[C@H]5CCCO[C@@H]5C[C@@H]4O[C@@H]3CC[C@@H]2O[C@@H]1/C=C\C[C@@H]1O[C@@H]2[C@@H](C)[C@H](OCc3ccccc3)[C@@H]3O[C@]4(C[C@H](OCc5ccccc5)CO4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C68H102O14S2Si/c1-12-83-68(84-13-2)38-60-54(32-31-53-56(77-60)34-48(74-45(6)69)29-30-52-57(76-53)35-55-50(75-52)27-21-33-70-55)78-61(68)28-20-26-51-58(82-85(10,11)66(7,8)9)36-59-62(79-51)43(4)63(72-40-47-24-18-15-19-25-47)65-64(80-59)42(3)44(5)67(81-65)37-49(41-73-67)71-39-46-22-16-14-17-23-46/h14-20,22-25,28,42-44,48-65H,12-13,21,26-27,29-41H2,1-11H3/b28-20-/t42-,43+,44-,48-,49-,50-,51-,52+,53+,54-,55+,56-,57-,58+,59-,60+,61+,62+,63-,64+,65-,67+/m0/s1
InChIKeyVANIZTCVQQWQCC-FKNCFJQMSA-N
XLogP12.96
TPSA137.06 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.77
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate?
The IUPAC name of [(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate (CID 11126074) is [(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate.
What is the SMILES notation for [(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate?
The canonical SMILES for [(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate is CCSC1(SCC)C[C@H]2O[C@H]3C[C@@H](OC(C)=O)CC[C@H]4O[C@H]5CCCO[C@@H]5C[C@@H]4O[C@@H]3CC[C@@H]2O[C@@H]1/C=C\C[C@@H]1O[C@@H]2[C@@H](C)[C@H](OCc3ccccc3)[C@@H]3O[C@]4(C[C@H](OCc5ccccc5)CO4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate?
The InChIKey is VANIZTCVQQWQCC-FKNCFJQMSA-N. The full InChI is InChI=1S/C68H102O14S2Si/c1-12-83-68(84-13-2)38-60-54(32-31-53-56(77-60)34-48(74-45(6)69)29-30-52-57(76-53)35-55-50(75-52)27-21-33-70-55)78-61(68)28-20-26-51-58(82-85(10,11)66(7,8)9)36-59-62(79-51)43(4)63(72-40-47-24-18-15-19-25-47)65-64(80-59)42(3)44(5)67(81-65)37-49(41-73-67)71-39-46-22-16-14-17-23-46/h14-20,22-25,28,42-44,48-65H,12-13,21,26-27,29-41H2,1-11H3/b28-20-/t42-,43+,44-,48-,49-,50-,51-,52+,53+,54-,55+,56-,57-,58+,59-,60+,61+,62+,63-,64+,65-,67+/m0/s1.
What are the key properties of [(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate?
[(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate has a molecular weight of 1235.77 g/mol, XLogP of 12.96, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,10S,12R,15S,17S,19R,22R,24S)-22-[(Z)-3-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-5-[tert-butyl(dimethyl)silyl]oxy-9,14,15-trimethyl-4',10-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]prop-1-enyl]-21,21-bis(ethylsulfanyl)-2,6,11,18,23-pentaoxapentacyclo[15.9.0.03,12.05,10.019,24]hexacosan-15-yl] acetate is sourced from PubChem (CID 11126074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).