3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium

C168H315N28O28S7+7 — CID 102486536

IUPAC3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium
SMILESCCCCCCCCCCCCSC[C@H]1O[C@H]2O[C@H]3[C@@H](O)[C@@H](OCc4cn(CCC[NH3+])nn4)[C@H](O[C@H]4[C@@H](O)[C@@H](OCc5cn(CCC[NH3+])nn5)[C@H](O[C@H]5[C@@H](O)[C@@H](OCc6cn(CCC[NH3+])nn6)[C@H](O[C@H]6[C@@H](O)[C@@H](OCc7cn(CCC[NH3+])nn7)[C@H](O[C@H]7[C@@H](O)[C@@H](OCc8cn(CCC[NH3+])nn8)[C@H](O[C@H]8[C@@H](O)[C@@H](OCc9cn(CCC[NH3+])nn9)[C@H](O[C@H]1[C@@H](O)[C@H]2OCc1cn(CCC[NH3+])nn1)O[C@@H]8CSCCCCCCCCCCCC)O[C@@H]7CSCCCCCCCCCCCC)O[C@@H]6CSCCCCCCCCCCCC)O[C@@H]5CSCCCCCCCCCCCC)O[C@@H]4CSCCCCCCCCCCCC)O[C@@H]3CSCCCCCCCCCCCC
InChIInChI=1S/C168H308N28O28S7/c1-8-15-22-29-36-43-50-57-64-71-99-225-120-134-148-141(197)155(204-113-127-106-190(183-176-127)92-78-85-169)162(211-134)219-149-135(121-226-100-72-65-58-51-44-37-30-23-16-9-2)213-164(157(142(149)198)206-115-129-108-192(185-178-129)94-80-87-171)221-151-137(123-228-102-74-67-60-53-46-39-32-25-18-11-4)215-166(159(144(151)200)208-117-131-110-194(187-180-131)96-82-89-173)223-153-139(125-230-104-76-69-62-55-48-41-34-27-20-13-6)217-168(161(146(153)202)210-119-133-112-196(189-182-133)98-84-91-175)224-154-140(126-231-105-77-70-63-56-49-42-35-28-21-14-7)216-167(160(147(154)203)209-118-132-111-195(188-181-132)97-83-90-174)222-152-138(124-229-103-75-68-61-54-47-40-33-26-19-12-5)214-165(158(145(152)201)207-116-130-109-193(186-179-130)95-81-88-172)220-150-136(122-227-101-73-66-59-52-45-38-31-24-17-10-3)212-163(218-148)156(143(150)199)205-114-128-107-191(184-177-128)93-79-86-170/h106-112,134-168,197-203H,8-105,113-126,169-175H2,1-7H3/p+7/t134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162+,163+,164+,165+,166+,167+,168+/m1/s1
InChIKeyINYMJAFMCYGPMI-PNJQCFBUSA-U
MW3400.01 g/mol
LogP20.54
Rot. Bonds133

About 3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium

3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium (PubChem CID 102486536) has the molecular formula C168H315N28O28S7+7 and a molecular weight of 3400.01 g/mol. Its IUPAC name is 3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium.

Molecular Properties

Compound Name3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium
PubChem CID102486536
Molecular FormulaC168H315N28O28S7+7
Molecular Weight3400.01 g/mol
Exact Mass3397.21
IUPAC Name3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium
SMILESCCCCCCCCCCCCSC[C@H]1O[C@H]2O[C@H]3[C@@H](O)[C@@H](OCc4cn(CCC[NH3+])nn4)[C@H](O[C@H]4[C@@H](O)[C@@H](OCc5cn(CCC[NH3+])nn5)[C@H](O[C@H]5[C@@H](O)[C@@H](OCc6cn(CCC[NH3+])nn6)[C@H](O[C@H]6[C@@H](O)[C@@H](OCc7cn(CCC[NH3+])nn7)[C@H](O[C@H]7[C@@H](O)[C@@H](OCc8cn(CCC[NH3+])nn8)[C@H](O[C@H]8[C@@H](O)[C@@H](OCc9cn(CCC[NH3+])nn9)[C@H](O[C@H]1[C@@H](O)[C@H]2OCc1cn(CCC[NH3+])nn1)O[C@@H]8CSCCCCCCCCCCCC)O[C@@H]7CSCCCCCCCCCCCC)O[C@@H]6CSCCCCCCCCCCCC)O[C@@H]5CSCCCCCCCCCCCC)O[C@@H]4CSCCCCCCCCCCCC)O[C@@H]3CSCCCCCCCCCCCC
InChIInChI=1S/C168H308N28O28S7/c1-8-15-22-29-36-43-50-57-64-71-99-225-120-134-148-141(197)155(204-113-127-106-190(183-176-127)92-78-85-169)162(211-134)219-149-135(121-226-100-72-65-58-51-44-37-30-23-16-9-2)213-164(157(142(149)198)206-115-129-108-192(185-178-129)94-80-87-171)221-151-137(123-228-102-74-67-60-53-46-39-32-25-18-11-4)215-166(159(144(151)200)208-117-131-110-194(187-180-131)96-82-89-173)223-153-139(125-230-104-76-69-62-55-48-41-34-27-20-13-6)217-168(161(146(153)202)210-119-133-112-196(189-182-133)98-84-91-175)224-154-140(126-231-105-77-70-63-56-49-42-35-28-21-14-7)216-167(160(147(154)203)209-118-132-111-195(188-181-132)97-83-90-174)222-152-138(124-229-103-75-68-61-54-47-40-33-26-19-12-5)214-165(158(145(152)201)207-116-130-109-193(186-179-130)95-81-88-172)220-150-136(122-227-101-73-66-59-52-45-38-31-24-17-10-3)212-163(218-148)156(143(150)199)205-114-128-107-191(184-177-128)93-79-86-170/h106-112,134-168,197-203H,8-105,113-126,169-175H2,1-7H3/p+7/t134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162+,163+,164+,165+,166+,167+,168+/m1/s1
InChIKeyINYMJAFMCYGPMI-PNJQCFBUSA-U
XLogP20.54
TPSA743.89 Ų
H-Bond Donors14
H-Bond Acceptors56
Rotatable Bonds133
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003400.01
LogP ≤ 520.54
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1056

Analyze 3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium with MolForge

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Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
CID 71588093
(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol
CID 102266803
(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37S,38R,39S,40R,41R,42R,43S,44R,45S,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-37,39,41,43,45,47,49-heptakis(3-octylsulfanylpropoxy)-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 51346479
(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol
CID 53466618
(2S,3S,4S)-4-amino-2-[(1-dodecyltriazol-4-yl)methoxymethyl]oxolan-3-ol
CID 73054245
(2S,3S,4S)-4-amino-2-[(1-decyltriazol-4-yl)methoxymethyl]oxolan-3-ol
CID 73054244
(2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol
CID 73054242
(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102450681
(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-55-[4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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]nonatetracontan-41-yl]oxymethyl]triazol-1-yl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,56-pentadecol
CID 25197453
(1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 46867952
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
N-[(1-octyltriazol-4-yl)methyl]cyclopropanamine
CID 66193005

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium?
The IUPAC name of 3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium (CID 102486536) is 3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium.
What is the SMILES notation for 3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium?
The canonical SMILES for 3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium is CCCCCCCCCCCCSC[C@H]1O[C@H]2O[C@H]3[C@@H](O)[C@@H](OCc4cn(CCC[NH3+])nn4)[C@H](O[C@H]4[C@@H](O)[C@@H](OCc5cn(CCC[NH3+])nn5)[C@H](O[C@H]5[C@@H](O)[C@@H](OCc6cn(CCC[NH3+])nn6)[C@H](O[C@H]6[C@@H](O)[C@@H](OCc7cn(CCC[NH3+])nn7)[C@H](O[C@H]7[C@@H](O)[C@@H](OCc8cn(CCC[NH3+])nn8)[C@H](O[C@H]8[C@@H](O)[C@@H](OCc9cn(CCC[NH3+])nn9)[C@H](O[C@H]1[C@@H](O)[C@H]2OCc1cn(CCC[NH3+])nn1)O[C@@H]8CSCCCCCCCCCCCC)O[C@@H]7CSCCCCCCCCCCCC)O[C@@H]6CSCCCCCCCCCCCC)O[C@@H]5CSCCCCCCCCCCCC)O[C@@H]4CSCCCCCCCCCCCC)O[C@@H]3CSCCCCCCCCCCCC.
What is the InChIKey of 3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium?
The InChIKey is INYMJAFMCYGPMI-PNJQCFBUSA-U. The full InChI is InChI=1S/C168H308N28O28S7/c1-8-15-22-29-36-43-50-57-64-71-99-225-120-134-148-141(197)155(204-113-127-106-190(183-176-127)92-78-85-169)162(211-134)219-149-135(121-226-100-72-65-58-51-44-37-30-23-16-9-2)213-164(157(142(149)198)206-115-129-108-192(185-178-129)94-80-87-171)221-151-137(123-228-102-74-67-60-53-46-39-32-25-18-11-4)215-166(159(144(151)200)208-117-131-110-194(187-180-131)96-82-89-173)223-153-139(125-230-104-76-69-62-55-48-41-34-27-20-13-6)217-168(161(146(153)202)210-119-133-112-196(189-182-133)98-84-91-175)224-154-140(126-231-105-77-70-63-56-49-42-35-28-21-14-7)216-167(160(147(154)203)209-118-132-111-195(188-181-132)97-83-90-174)222-152-138(124-229-103-75-68-61-54-47-40-33-26-19-12-5)214-165(158(145(152)201)207-116-130-109-193(186-179-130)95-81-88-172)220-150-136(122-227-101-73-66-59-52-45-38-31-24-17-10-3)212-163(218-148)156(143(150)199)205-114-128-107-191(184-177-128)93-79-86-170/h106-112,134-168,197-203H,8-105,113-126,169-175H2,1-7H3/p+7/t134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162+,163+,164+,165+,166+,167+,168+/m1/s1.
What are the key properties of 3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium?
3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium has a molecular weight of 3400.01 g/mol, XLogP of 20.54, 133 rotatable bonds, 14 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-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]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium is sourced from PubChem (CID 102486536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).