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

C83H121O47PS7 — CID 159542121

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

3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-5,15,20,25,30-pentakis(2-carboxyethylsulfanylmethyl)-40-(diphenylphosphorylmethoxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10-(3-hydroxybut-3-enylsulfanylmethyl)-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-35-yl]methylsulfanyl]propanoic acid (PubChem CID 159542121) has the molecular formula C83H121O47PS7 and a molecular weight of 2126.28 g/mol. Its IUPAC name is 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-5,15,20,25,30-pentakis(2-carboxyethylsulfanylmethyl)-40-(diphenylphosphorylmethoxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10-(3-hydroxybut-3-enylsulfanylmethyl)-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-35-yl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-5,15,20,25,30-pentakis(2-carboxyethylsulfanylmethyl)-40-(diphenylphosphorylmethoxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10-(3-hydroxybut-3-enylsulfanylmethyl)-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-35-yl]methylsulfanyl]propanoic acid
• PubChem CID: 159542121
• Molecular Formula: C83H121O47PS7
• Molecular Weight: 2126.28 g/mol
• Exact Mass: 2124.49
• IUPAC Name: 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-5,15,20,25,30-pentakis(2-carboxyethylsulfanylmethyl)-40-(diphenylphosphorylmethoxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10-(3-hydroxybut-3-enylsulfanylmethyl)-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-35-yl]methylsulfanyl]propanoic acid
• SMILES: C=C(O)CCSC[C@H]1O[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]9[C@@H](O)[C@@H](O)[C@@H](O[C@H]1[C@@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4COCP(=O)(c1ccccc1)c1ccccc1)O[C@@H]3CSCCC(=O)O
• InChI: InChI=1S/C83H121O47PS7/c1-35(84)12-19-132-27-39-70-55(100)63(108)78(117-39)126-71-41(29-134-21-14-47(87)88)116-77(61(106)53(71)98)123-68-38(26-114-34-131(113,36-8-4-2-5-9-36)37-10-6-3-7-11-37)115-76(60(105)52(68)97)124-69-40(28-133-20-13-46(85)86)118-79(62(107)54(69)99)127-72-43(31-136-23-16-49(91)92)120-81(65(110)57(72)102)129-74-45(33-138-25-18-51(95)96)122-83(67(112)59(74)104)130-75-44(32-137-24-17-50(93)94)121-82(66(111)58(75)103)128-73-42(30-135-22-15-48(89)90)119-80(125-70)64(109)56(73)101/h2-11,38-45,52-84,97-112H,1,12-34H2,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/t38-,39-,40-,41-,42-,43-,44-,45-,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: MEIRJCHGXMWUAD-ZJMKLRQGSA-N
• XLogP: -4.91
• TPSA: 741.69 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 48
• Rotatable Bonds: 41
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2126.28
LogP ≤ 5	-4.91
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-5,15,20,25,30-pentakis(2-carboxyethylsulfanylmethyl)-40-(diphenylphosphorylmethoxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10-(3-hydroxybut-3-enylsulfanylmethyl)-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-35-yl]methylsulfanyl]propanoic acid (CID 159542121) is 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-5,15,20,25,30-pentakis(2-carboxyethylsulfanylmethyl)-40-(diphenylphosphorylmethoxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10-(3-hydroxybut-3-enylsulfanylmethyl)-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-35-yl]methylsulfanyl]propanoic acid.

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

The canonical SMILES for 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-5,15,20,25,30-pentakis(2-carboxyethylsulfanylmethyl)-40-(diphenylphosphorylmethoxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10-(3-hydroxybut-3-enylsulfanylmethyl)-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-35-yl]methylsulfanyl]propanoic acid is C=C(O)CCSC[C@H]1O[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]9[C@@H](O)[C@@H](O)[C@@H](O[C@H]1[C@@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8CSCCC(=O)O)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)O[C@@H]5CSCCC(=O)O)O[C@@H]4COCP(=O)(c1ccccc1)c1ccccc1)O[C@@H]3CSCCC(=O)O.

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

The InChIKey is MEIRJCHGXMWUAD-ZJMKLRQGSA-N. The full InChI is InChI=1S/C83H121O47PS7/c1-35(84)12-19-132-27-39-70-55(100)63(108)78(117-39)126-71-41(29-134-21-14-47(87)88)116-77(61(106)53(71)98)123-68-38(26-114-34-131(113,36-8-4-2-5-9-36)37-10-6-3-7-11-37)115-76(60(105)52(68)97)124-69-40(28-133-20-13-46(85)86)118-79(62(107)54(69)99)127-72-43(31-136-23-16-49(91)92)120-81(65(110)57(72)102)129-74-45(33-138-25-18-51(95)96)122-83(67(112)59(74)104)130-75-44(32-137-24-17-50(93)94)121-82(66(111)58(75)103)128-73-42(30-135-22-15-48(89)90)119-80(125-70)64(109)56(73)101/h2-11,38-45,52-84,97-112H,1,12-34H2,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/t38-,39-,40-,41-,42-,43-,44-,45-,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 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-5,15,20,25,30-pentakis(2-carboxyethylsulfanylmethyl)-40-(diphenylphosphorylmethoxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10-(3-hydroxybut-3-enylsulfanylmethyl)-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-35-yl]methylsulfanyl]propanoic acid?

3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-5,15,20,25,30-pentakis(2-carboxyethylsulfanylmethyl)-40-(diphenylphosphorylmethoxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10-(3-hydroxybut-3-enylsulfanylmethyl)-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-35-yl]methylsulfanyl]propanoic acid has a molecular weight of 2126.28 g/mol, XLogP of -4.91, 41 rotatable bonds, 23 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-5,15,20,25,30-pentakis(2-carboxyethylsulfanylmethyl)-40-(diphenylphosphorylmethoxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10-(3-hydroxybut-3-enylsulfanylmethyl)-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-35-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 159542121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).