(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol

C87H173N3O35Si7 — CID 51010463

About (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol

(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol (PubChem CID 51010463) has the molecular formula C87H173N3O35Si7 and a molecular weight of 2017.93 g/mol. Its IUPAC name is (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol.

Molecular Properties

• Compound Name: (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol
• PubChem CID: 51010463
• Molecular Formula: C87H173N3O35Si7
• Molecular Weight: 2017.93 g/mol
• Exact Mass: 2016.02
• IUPAC Name: (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@H](O[C@@H]1[C@@H](O)[C@H]2OCCCN=[N+]=[N-])O[C@H]8CO[Si](C)(C)C(C)(C)C)O[C@H]7CO[Si](C)(C)C(C)(C)C)O[C@H]6CO[Si](C)(C)C(C)(C)C)O[C@H]5CO[Si](C)(C)C(C)(C)C)O[C@H]4CO[Si](C)(C)C(C)(C)C)O[C@H]3CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C87H173N3O35Si7/c1-81(2,3)126(22,23)105-39-46-66-53(91)59(97)75(112-46)120-68-48(41-107-128(26,27)83(7,8)9)114-77(61(99)55(68)93)122-70-50(43-109-130(30,31)85(13,14)15)116-79(63(101)57(70)95)124-72-52(45-111-132(34,35)87(19,20)21)118-80(73(65(72)103)104-38-36-37-89-90-88)125-71-51(44-110-131(32,33)86(16,17)18)117-78(64(102)58(71)96)123-69-49(42-108-129(28,29)84(10,11)12)115-76(62(100)56(69)94)121-67-47(40-106-127(24,25)82(4,5)6)113-74(119-66)60(98)54(67)92/h46-80,91-103H,36-45H2,1-35H3/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-/m0/s1
• InChIKey: UVVCNGHWEYOSGM-GMCXAWDVSA-N
• XLogP: 7.70
• TPSA: 514.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2017.93
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol?

The IUPAC name of (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol (CID 51010463) is (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol.

What is the SMILES notation for (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol?

The canonical SMILES for (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol is CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@H](O[C@@H]1[C@@H](O)[C@H]2OCCCN=[N+]=[N-])O[C@H]8CO[Si](C)(C)C(C)(C)C)O[C@H]7CO[Si](C)(C)C(C)(C)C)O[C@H]6CO[Si](C)(C)C(C)(C)C)O[C@H]5CO[Si](C)(C)C(C)(C)C)O[C@H]4CO[Si](C)(C)C(C)(C)C)O[C@H]3CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol?

The InChIKey is UVVCNGHWEYOSGM-GMCXAWDVSA-N. The full InChI is InChI=1S/C87H173N3O35Si7/c1-81(2,3)126(22,23)105-39-46-66-53(91)59(97)75(112-46)120-68-48(41-107-128(26,27)83(7,8)9)114-77(61(99)55(68)93)122-70-50(43-109-130(30,31)85(13,14)15)116-79(63(101)57(70)95)124-72-52(45-111-132(34,35)87(19,20)21)118-80(73(65(72)103)104-38-36-37-89-90-88)125-71-51(44-110-131(32,33)86(16,17)18)117-78(64(102)58(71)96)123-69-49(42-108-129(28,29)84(10,11)12)115-76(62(100)56(69)94)121-67-47(40-106-127(24,25)82(4,5)6)113-74(119-66)60(98)54(67)92/h46-80,91-103H,36-45H2,1-35H3/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-/m0/s1.

What are the key properties of (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol?

(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol has a molecular weight of 2017.93 g/mol, XLogP of 7.70, 26 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46R,47R,48S,49S)-47-(3-azidopropoxy)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol is sourced from PubChem (CID 51010463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).