methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid)

C119H196F21N7O56S14 — CID 51346480

About methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid)

methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid) (PubChem CID 51346480) has the molecular formula C119H196F21N7O56S14 and a molecular weight of 3468.77 g/mol. Its IUPAC name is methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 51346480
• Molecular Formula: C119H196F21N7O56S14
• Molecular Weight: 3468.77 g/mol
• Exact Mass: 3465.85
• IUPAC Name: methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)CCSCCCO[C@@H]1[C@@H]2O[C@@H]3[C@@H](O)[C@@H](OCCCSCCC(=O)OC)[C@H](O[C@@H]4[C@@H](O)[C@H](OCCCSCCC(=O)OC)[C@H](O[C@@H]5[C@@H](O)[C@H](OCCCSCCC(=O)OC)[C@H](O[C@@H]6[C@@H](O)[C@H](OCCCSCCC(=O)OC)[C@H](O[C@@H]7[C@@H](O)[C@H](OCCCSCCC(=O)OC)[C@H](O[C@@H]8[C@@H](O)[C@H](OCCCSCCC(=O)OC)[C@H](O[C@H]([C@H]1O)[C@H](CSCCN)O2)O[C@H]8CSCCN)O[C@H]7CSCCN)O[C@H]6CSCCN)O[C@H]5CSCCN)O[C@H]4CSCCN)O[C@H]3CSCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C105H189N7O42S14.7C2HF3O2/c1-127-71(113)15-43-155-36-8-29-134-92-78(120)85-64(57-162-50-22-106)141-99(92)148-86-65(58-163-51-23-107)142-101(93(79(86)121)135-30-9-37-156-44-16-72(114)128-2)150-88-67(60-165-53-25-109)144-103(95(81(88)123)137-32-11-39-158-46-18-74(116)130-4)152-90-69(62-167-55-27-111)146-105(97(83(90)125)139-34-13-41-160-48-20-76(118)132-6)154-91-70(63-168-56-28-112)147-104(98(84(91)126)140-35-14-42-161-49-21-77(119)133-7)153-89-68(61-166-54-26-110)145-102(96(82(89)124)138-33-12-40-159-47-19-75(117)131-5)151-87-66(59-164-52-24-108)143-100(149-85)94(80(87)122)136-31-10-38-157-45-17-73(115)129-3;7*3-2(4,5)1(6)7/h64-70,78-105,120-126H,8-63,106-112H2,1-7H3;7*(H,6,7)/t64-,65-,66-,67-,68-,69-,70-,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-;;;;;;;/m0......./s1
• InChIKey: SHKHYPDGEWSNRD-JJXYCIAJSA-N
• XLogP: 6.07
• TPSA: 962.78 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 70
• Rotatable Bonds: 84
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3468.77
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	70

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid) (CID 51346480) is methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid) is COC(=O)CCSCCCO[C@@H]1[C@@H]2O[C@@H]3[C@@H](O)[C@@H](OCCCSCCC(=O)OC)[C@H](O[C@@H]4[C@@H](O)[C@H](OCCCSCCC(=O)OC)[C@H](O[C@@H]5[C@@H](O)[C@H](OCCCSCCC(=O)OC)[C@H](O[C@@H]6[C@@H](O)[C@H](OCCCSCCC(=O)OC)[C@H](O[C@@H]7[C@@H](O)[C@H](OCCCSCCC(=O)OC)[C@H](O[C@@H]8[C@@H](O)[C@H](OCCCSCCC(=O)OC)[C@H](O[C@H]([C@H]1O)[C@H](CSCCN)O2)O[C@H]8CSCCN)O[C@H]7CSCCN)O[C@H]6CSCCN)O[C@H]5CSCCN)O[C@H]4CSCCN)O[C@H]3CSCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid)?

The InChIKey is SHKHYPDGEWSNRD-JJXYCIAJSA-N. The full InChI is InChI=1S/C105H189N7O42S14.7C2HF3O2/c1-127-71(113)15-43-155-36-8-29-134-92-78(120)85-64(57-162-50-22-106)141-99(92)148-86-65(58-163-51-23-107)142-101(93(79(86)121)135-30-9-37-156-44-16-72(114)128-2)150-88-67(60-165-53-25-109)144-103(95(81(88)123)137-32-11-39-158-46-18-74(116)130-4)152-90-69(62-167-55-27-111)146-105(97(83(90)125)139-34-13-41-160-48-20-76(118)132-6)154-91-70(63-168-56-28-112)147-104(98(84(91)126)140-35-14-42-161-49-21-77(119)133-7)153-89-68(61-166-54-26-110)145-102(96(82(89)124)138-33-12-40-159-47-19-75(117)131-5)151-87-66(59-164-52-24-108)143-100(149-85)94(80(87)122)136-31-10-38-157-45-17-73(115)129-3;7*3-2(4,5)1(6)7/h64-70,78-105,120-126H,8-63,106-112H2,1-7H3;7*(H,6,7)/t64-,65-,66-,67-,68-,69-,70-,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-;;;;;;;/m0......./s1.

What are the key properties of methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid)?

methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid) has a molecular weight of 3468.77 g/mol, XLogP of 6.07, 84 rotatable bonds, 21 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[(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,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-39,41,43,45,47,49-hexakis[3-(3-methoxy-3-oxopropyl)sulfanylpropoxy]-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]oxy]propylsulfanyl]propanoate;heptakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 51346480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).