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

C133H210O35Si7 — CID 10261037

IUPAC(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OCc4ccccc4)[C@@H](O[C@H]4[C@H](O)[C@@H](OCc5ccccc5)[C@@H](O[C@H]5[C@H](O)[C@@H](OCc6ccccc6)[C@@H](O[C@H]6[C@H](O)[C@@H](OCc7ccccc7)[C@@H](O[C@H]7[C@H](O)[C@@H](OCc8ccccc8)[C@@H](O[C@H]8[C@H](O)[C@@H](OCc9ccccc9)[C@@H](O[C@H]1[C@H](O)[C@H]2OCc1ccccc1)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
InChIInChI=1S/C133H210O35Si7/c1-127(2,3)169(22,23)148-78-92-106-99(134)113(141-71-85-57-43-36-44-58-85)120(155-92)163-107-93(79-149-170(24,25)128(4,5)6)157-122(115(100(107)135)143-73-87-61-47-38-48-62-87)165-109-95(81-151-172(28,29)130(10,11)12)159-124(117(102(109)137)145-75-89-65-51-40-52-66-89)167-111-97(83-153-174(32,33)132(16,17)18)161-126(119(104(111)139)147-77-91-69-55-42-56-70-91)168-112-98(84-154-175(34,35)133(19,20)21)160-125(118(105(112)140)146-76-90-67-53-41-54-68-90)166-110-96(82-152-173(30,31)131(13,14)15)158-123(116(103(110)138)144-74-88-63-49-39-50-64-88)164-108-94(80-150-171(26,27)129(7,8)9)156-121(162-106)114(101(108)136)142-72-86-59-45-37-46-60-86/h36-70,92-126,134-140H,71-84H2,1-35H3/t92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-/m1/s1
InChIKeySFKKUDOARXLIRQ-KVBAYSFOSA-N
MW2565.71 g/mol
LogP21.55
Rot. Bonds42

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

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol (PubChem CID 10261037) has the molecular formula C133H210O35Si7 and a molecular weight of 2565.71 g/mol. Its IUPAC name is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol.

Molecular Properties

Compound Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol
PubChem CID10261037
Molecular FormulaC133H210O35Si7
Molecular Weight2565.71 g/mol
Exact Mass2563.30
IUPAC Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OCc4ccccc4)[C@@H](O[C@H]4[C@H](O)[C@@H](OCc5ccccc5)[C@@H](O[C@H]5[C@H](O)[C@@H](OCc6ccccc6)[C@@H](O[C@H]6[C@H](O)[C@@H](OCc7ccccc7)[C@@H](O[C@H]7[C@H](O)[C@@H](OCc8ccccc8)[C@@H](O[C@H]8[C@H](O)[C@@H](OCc9ccccc9)[C@@H](O[C@H]1[C@H](O)[C@H]2OCc1ccccc1)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
InChIInChI=1S/C133H210O35Si7/c1-127(2,3)169(22,23)148-78-92-106-99(134)113(141-71-85-57-43-36-44-58-85)120(155-92)163-107-93(79-149-170(24,25)128(4,5)6)157-122(115(100(107)135)143-73-87-61-47-38-48-62-87)165-109-95(81-151-172(28,29)130(10,11)12)159-124(117(102(109)137)145-75-89-65-51-40-52-66-89)167-111-97(83-153-174(32,33)132(16,17)18)161-126(119(104(111)139)147-77-91-69-55-42-56-70-91)168-112-98(84-154-175(34,35)133(19,20)21)160-125(118(105(112)140)146-76-90-67-53-41-54-68-90)166-110-96(82-152-173(30,31)131(13,14)15)158-123(116(103(110)138)144-74-88-63-49-39-50-64-88)164-108-94(80-150-171(26,27)129(7,8)9)156-121(162-106)114(101(108)136)142-72-86-59-45-37-46-60-86/h36-70,92-126,134-140H,71-84H2,1-35H3/t92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-/m1/s1
InChIKeySFKKUDOARXLIRQ-KVBAYSFOSA-N
XLogP21.55
TPSA400.05 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds42
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002565.71
LogP ≤ 521.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol?
The IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol (CID 10261037) is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol.
What is the SMILES notation for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol?
The canonical SMILES for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OCc4ccccc4)[C@@H](O[C@H]4[C@H](O)[C@@H](OCc5ccccc5)[C@@H](O[C@H]5[C@H](O)[C@@H](OCc6ccccc6)[C@@H](O[C@H]6[C@H](O)[C@@H](OCc7ccccc7)[C@@H](O[C@H]7[C@H](O)[C@@H](OCc8ccccc8)[C@@H](O[C@H]8[C@H](O)[C@@H](OCc9ccccc9)[C@@H](O[C@H]1[C@H](O)[C@H]2OCc1ccccc1)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,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol?
The InChIKey is SFKKUDOARXLIRQ-KVBAYSFOSA-N. The full InChI is InChI=1S/C133H210O35Si7/c1-127(2,3)169(22,23)148-78-92-106-99(134)113(141-71-85-57-43-36-44-58-85)120(155-92)163-107-93(79-149-170(24,25)128(4,5)6)157-122(115(100(107)135)143-73-87-61-47-38-48-62-87)165-109-95(81-151-172(28,29)130(10,11)12)159-124(117(102(109)137)145-75-89-65-51-40-52-66-89)167-111-97(83-153-174(32,33)132(16,17)18)161-126(119(104(111)139)147-77-91-69-55-42-56-70-91)168-112-98(84-154-175(34,35)133(19,20)21)160-125(118(105(112)140)146-76-90-67-53-41-54-68-90)166-110-96(82-152-173(30,31)131(13,14)15)158-123(116(103(110)138)144-74-88-63-49-39-50-64-88)164-108-94(80-150-171(26,27)129(7,8)9)156-121(162-106)114(101(108)136)142-72-86-59-45-37-46-60-86/h36-70,92-126,134-140H,71-84H2,1-35H3/t92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-/m1/s1.
What are the key properties of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol?
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol has a molecular weight of 2565.71 g/mol, XLogP of 21.55, 42 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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-36,38,40,42,44,46,48-heptol is sourced from PubChem (CID 10261037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).