3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid

C58H92O36S4 — CID 138746872

About 3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid

3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid (PubChem CID 138746872) has the molecular formula C58H92O36S4 and a molecular weight of 1493.61 g/mol. Its IUPAC name is 3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid
• PubChem CID: 138746872
• Molecular Formula: C58H92O36S4
• Molecular Weight: 1493.61 g/mol
• Exact Mass: 1492.43
• IUPAC Name: 3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid
• SMILES: C[C@H]1O[C@@H]2O[C@@H]3CO[C@H](O[C@H]4C[C@@H](O)[C@@H](O[C@@H]5CO[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]8C[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1C[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8C)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)[C@H](O)[C@H]5O)O[C@@H]4CSCCC(=O)O)[C@H](O)C3
• InChI: InChI=1S/C58H92O36S4/c1-21-28-12-25(60)52(81-21)83-23-11-24(59)51(79-15-23)86-30-14-27(62)54(88-32(30)17-95-7-3-36(63)64)87-31-16-80-55(44(75)40(31)71)93-49-34(19-97-9-5-38(67)68)91-58(47(78)43(49)74)94-50-35(20-98-10-6-39(69)70)90-57(46(77)42(50)73)85-29-13-26(61)53(82-22(29)2)92-48-33(18-96-8-4-37(65)66)89-56(84-28)45(76)41(48)72/h21-35,40-62,71-78H,3-20H2,1-2H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t21-,22-,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56+,57+,58-/m1/s1
• InChIKey: OODOFPQGLWXUPS-JHHLXODISA-N
• XLogP: -5.09
• TPSA: 539.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.61
LogP ≤ 5	-5.09
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid (CID 138746872) is 3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid is C[C@H]1O[C@@H]2O[C@@H]3CO[C@H](O[C@H]4C[C@@H](O)[C@@H](O[C@@H]5CO[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]8C[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1C[C@H]2O)O[C@@H]9CSCCC(=O)O)O[C@@H]8C)O[C@@H]7CSCCC(=O)O)O[C@@H]6CSCCC(=O)O)[C@H](O)[C@H]5O)O[C@@H]4CSCCC(=O)O)[C@H](O)C3.

What is the InChIKey of 3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid?

The InChIKey is OODOFPQGLWXUPS-JHHLXODISA-N. The full InChI is InChI=1S/C58H92O36S4/c1-21-28-12-25(60)52(81-21)83-23-11-24(59)51(79-15-23)86-30-14-27(62)54(88-32(30)17-95-7-3-36(63)64)87-31-16-80-55(44(75)40(31)71)93-49-34(19-97-9-5-38(67)68)91-58(47(78)43(49)74)94-50-35(20-98-10-6-39(69)70)90-57(46(77)42(50)73)85-29-13-26(61)53(82-22(29)2)92-48-33(18-96-8-4-37(65)66)89-56(84-28)45(76)41(48)72/h21-35,40-62,71-78H,3-20H2,1-2H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t21-,22-,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56+,57+,58-/m1/s1.

What are the key properties of 3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid?

3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid has a molecular weight of 1493.61 g/mol, XLogP of -5.09, 20 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,3S,5S,6S,8R,10R,11S,13S,15S,16S,18S,20S,21S,23R,26R,28S,30S,31S,33R,36S,38S,40R,42R,44R,46R,47R,48R,49R,50R,51R,52R,54R,55R,56R)-5,15,20-tris(2-carboxyethylsulfanylmethyl)-42,44,46,47,48,49,50,51,52,54,55,56-dodecahydroxy-10,40-dimethyl-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-30-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 138746872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).