3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid

C120H144O48S8 — CID 25210339

About 3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid

3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid (PubChem CID 25210339) has the molecular formula C120H144O48S8 and a molecular weight of 2610.96 g/mol. Its IUPAC name is 3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid
• PubChem CID: 25210339
• Molecular Formula: C120H144O48S8
• Molecular Weight: 2610.96 g/mol
• Exact Mass: 2608.66
• IUPAC Name: 3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid
• SMILES: O=C(O)CCc1ccc(SC[C@H]2O[C@@H]3O[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]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H]3O)O[C@@H]%10CSc2ccc(CCC(=O)O)cc2)O[C@@H]9CSc2ccc(CCC(=O)O)cc2)O[C@@H]8CSc2ccc(CCC(=O)O)cc2)O[C@@H]7CSc2ccc(CCC(=O)O)cc2)O[C@@H]6CSc2ccc(CCC(=O)O)cc2)O[C@@H]5CSc2ccc(CCC(=O)O)cc2)O[C@@H]4CSc2ccc(CCC(=O)O)cc2)cc1
• InChI: InChI=1S/C120H144O48S8/c121-81(122)41-17-57-1-25-65(26-2-57)169-49-73-105-89(137)97(145)113(153-73)162-106-74(50-170-66-27-3-58(4-28-66)18-42-82(123)124)155-115(99(147)91(106)139)164-108-76(52-172-68-31-7-60(8-32-68)20-44-84(127)128)157-117(101(149)93(108)141)166-110-78(54-174-70-35-11-62(12-36-70)22-46-86(131)132)159-119(103(151)95(110)143)168-112-80(56-176-72-39-15-64(16-40-72)24-48-88(135)136)160-120(104(152)96(112)144)167-111-79(55-175-71-37-13-63(14-38-71)23-47-87(133)134)158-118(102(150)94(111)142)165-109-77(53-173-69-33-9-61(10-34-69)21-45-85(129)130)156-116(100(148)92(109)140)163-107-75(154-114(161-105)98(146)90(107)138)51-171-67-29-5-59(6-30-67)19-43-83(125)126/h1-16,25-40,73-80,89-120,137-152H,17-24,41-56H2,(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/t73-,74-,75-,76-,77-,78-,79-,80-,89-,90-,91-,92-,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-/m1/s1
• InChIKey: HEMGGAPKDKRNQP-QGFNLEOUSA-N
• XLogP: 5.13
• TPSA: 769.76 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 48
• Rotatable Bonds: 48
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2610.96
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid (CID 25210339) is 3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid is O=C(O)CCc1ccc(SC[C@H]2O[C@@H]3O[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]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H]3O)O[C@@H]%10CSc2ccc(CCC(=O)O)cc2)O[C@@H]9CSc2ccc(CCC(=O)O)cc2)O[C@@H]8CSc2ccc(CCC(=O)O)cc2)O[C@@H]7CSc2ccc(CCC(=O)O)cc2)O[C@@H]6CSc2ccc(CCC(=O)O)cc2)O[C@@H]5CSc2ccc(CCC(=O)O)cc2)O[C@@H]4CSc2ccc(CCC(=O)O)cc2)cc1.

What is the InChIKey of 3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid?

The InChIKey is HEMGGAPKDKRNQP-QGFNLEOUSA-N. The full InChI is InChI=1S/C120H144O48S8/c121-81(122)41-17-57-1-25-65(26-2-57)169-49-73-105-89(137)97(145)113(153-73)162-106-74(50-170-66-27-3-58(4-28-66)18-42-82(123)124)155-115(99(147)91(106)139)164-108-76(52-172-68-31-7-60(8-32-68)20-44-84(127)128)157-117(101(149)93(108)141)166-110-78(54-174-70-35-11-62(12-36-70)22-46-86(131)132)159-119(103(151)95(110)143)168-112-80(56-176-72-39-15-64(16-40-72)24-48-88(135)136)160-120(104(152)96(112)144)167-111-79(55-175-71-37-13-63(14-38-71)23-47-87(133)134)158-118(102(150)94(111)142)165-109-77(53-173-69-33-9-61(10-34-69)21-45-85(129)130)156-116(100(148)92(109)140)163-107-75(154-114(161-105)98(146)90(107)138)51-171-67-29-5-59(6-30-67)19-43-83(125)126/h1-16,25-40,73-80,89-120,137-152H,17-24,41-56H2,(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/t73-,74-,75-,76-,77-,78-,79-,80-,89-,90-,91-,92-,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-/m1/s1.

What are the key properties of 3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid?

3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid has a molecular weight of 2610.96 g/mol, XLogP of 5.13, 48 rotatable bonds, 24 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42S,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54S,55R,56S)-10,15,20,25,30,35,40-heptakis[[4-(2-carboxyethyl)phenyl]sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-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]hexapentacontan-5-yl]methylsulfanyl]phenyl]propanoic acid is sourced from PubChem (CID 25210339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).