3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid

C68H112O40S8 — CID 158939374

About 3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid

3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid (PubChem CID 158939374) has the molecular formula C68H112O40S8 and a molecular weight of 1826.14 g/mol. Its IUPAC name is 3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid
• PubChem CID: 158939374
• Molecular Formula: C68H112O40S8
• Molecular Weight: 1826.14 g/mol
• Exact Mass: 1824.45
• IUPAC Name: 3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid
• SMILES: CCSC[C@H]1O[C@@H]2OC3[C@@H](CSCC)O[C@H](OC4[C@@H](CSCC)O[C@H](OC5[C@@H](CSCCC(=O)O)O[C@H](OC6[C@@H](CSCCC(=O)O)O[C@H](OC7[C@@H](CSCCC(=O)O)O[C@H](OC8[C@@H](CSCCC(=O)O)O[C@H](OC9[C@@H](CSCC)O[C@H](OC1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
• InChI: InChI=1S/C68H112O40S8/c1-5-109-17-25-53-38(78)46(86)62(94-25)103-55-27(19-111-7-3)96-64(48(88)40(55)80)105-57-29(21-113-13-9-33(69)70)98-66(50(90)42(57)82)107-59-31(23-115-15-11-35(73)74)100-68(52(92)44(59)84)108-60-32(24-116-16-12-36(75)76)99-67(51(91)43(60)83)106-58-30(22-114-14-10-34(71)72)97-65(49(89)41(58)81)104-56-28(20-112-8-4)95-63(47(87)39(56)79)102-54-26(18-110-6-2)93-61(101-53)45(85)37(54)77/h25-32,37-68,77-92H,5-24H2,1-4H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)/t25-,26-,27-,28-,29-,30-,31-,32-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53?,54?,55?,56?,57?,58?,59?,60?,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1
• InChIKey: JMXUFRAMWJXXFD-OLCUPSPUSA-N
• XLogP: -5.50
• TPSA: 620.56 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 44
• Rotatable Bonds: 32
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.14
LogP ≤ 5	-5.50
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid (CID 158939374) is 3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid is CCSC[C@H]1O[C@@H]2OC3[C@@H](CSCC)O[C@H](OC4[C@@H](CSCC)O[C@H](OC5[C@@H](CSCCC(=O)O)O[C@H](OC6[C@@H](CSCCC(=O)O)O[C@H](OC7[C@@H](CSCCC(=O)O)O[C@H](OC8[C@@H](CSCCC(=O)O)O[C@H](OC9[C@@H](CSCC)O[C@H](OC1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O.

What is the InChIKey of 3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid?

The InChIKey is JMXUFRAMWJXXFD-OLCUPSPUSA-N. The full InChI is InChI=1S/C68H112O40S8/c1-5-109-17-25-53-38(78)46(86)62(94-25)103-55-27(19-111-7-3)96-64(48(88)40(55)80)105-57-29(21-113-13-9-33(69)70)98-66(50(90)42(57)82)107-59-31(23-115-15-11-35(73)74)100-68(52(92)44(59)84)108-60-32(24-116-16-12-36(75)76)99-67(51(91)43(60)83)106-58-30(22-114-14-10-34(71)72)97-65(49(89)41(58)81)104-56-28(20-112-8-4)95-63(47(87)39(56)79)102-54-26(18-110-6-2)93-61(101-53)45(85)37(54)77/h25-32,37-68,77-92H,5-24H2,1-4H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)/t25-,26-,27-,28-,29-,30-,31-,32-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53?,54?,55?,56?,57?,58?,59?,60?,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1.

What are the key properties of 3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid?

3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid has a molecular weight of 1826.14 g/mol, XLogP of -5.50, 32 rotatable bonds, 20 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,5S,8S,10S,13S,15S,18S,20S,23S,25S,28S,30S,33S,35S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-15,20,25-tris(2-carboxyethylsulfanylmethyl)-5,30,35,40-tetrakis(ethylsulfanylmethyl)-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-10-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 158939374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).