(1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol

C90H172O35Si7 — CID 25197458

About (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol

(1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol (PubChem CID 25197458) has the molecular formula C90H172O35Si7 and a molecular weight of 2010.93 g/mol. Its IUPAC name is (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol.

Molecular Properties

• Compound Name: (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol
• PubChem CID: 25197458
• Molecular Formula: C90H172O35Si7
• Molecular Weight: 2010.93 g/mol
• Exact Mass: 2009.01
• IUPAC Name: (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol
• SMILES: C#CCO[C@@H]1[C@@H](OCC#C)[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](CO[Si](C)(C)C(C)(C)C)O2)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/C90H172O35Si7/c1-38-40-103-75-74-55(48-111-132(36,37)90(21,22)23)118-83(76(75)104-41-39-2)124-73-54(47-110-131(34,35)89(18,19)20)116-81(66(101)61(73)96)122-71-52(45-108-129(30,31)87(12,13)14)114-79(64(99)59(71)94)120-69-50(43-106-127(26,27)85(6,7)8)112-77(62(97)57(69)92)119-68-49(42-105-126(24,25)84(3,4)5)113-78(63(98)56(68)91)121-70-51(44-107-128(28,29)86(9,10)11)115-80(65(100)58(70)93)123-72-53(46-109-130(32,33)88(15,16)17)117-82(125-74)67(102)60(72)95/h1-2,49-83,91-102H,40-48H2,3-37H3/t49-,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-,81-,82-,83-/m1/s1
• InChIKey: IDONLCOOXABTDL-JDSOYXSLSA-N
• XLogP: 7.29
• TPSA: 455.05 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.93
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol?

The IUPAC name of (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol (CID 25197458) is (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol.

What is the SMILES notation for (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol?

The canonical SMILES for (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol is C#CCO[C@@H]1[C@@H](OCC#C)[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](CO[Si](C)(C)C(C)(C)C)O2)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 (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol?

The InChIKey is IDONLCOOXABTDL-JDSOYXSLSA-N. The full InChI is InChI=1S/C90H172O35Si7/c1-38-40-103-75-74-55(48-111-132(36,37)90(21,22)23)118-83(76(75)104-41-39-2)124-73-54(47-110-131(34,35)89(18,19)20)116-81(66(101)61(73)96)122-71-52(45-108-129(30,31)87(12,13)14)114-79(64(99)59(71)94)120-69-50(43-106-127(26,27)85(6,7)8)112-77(62(97)57(69)92)119-68-49(42-105-126(24,25)84(3,4)5)113-78(63(98)56(68)91)121-70-51(44-107-128(28,29)86(9,10)11)115-80(65(100)58(70)93)123-72-53(46-109-130(32,33)88(15,16)17)117-82(125-74)67(102)60(72)95/h1-2,49-83,91-102H,40-48H2,3-37H3/t49-,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-,81-,82-,83-/m1/s1.

What are the key properties of (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol?

(1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol has a molecular weight of 2010.93 g/mol, XLogP of 7.29, 25 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,6S,8R,10R,11R,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-46,47-bis(prop-2-ynoxy)-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-36,37,38,39,40,41,42,43,44,45,48,49-dodecol is sourced from PubChem (CID 25197458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).