3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid

C68H112O40S8 — CID 118651406

About 3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid

3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid (PubChem CID 118651406) has the molecular formula C68H112O40S8 and a molecular weight of 1826.14 g/mol. Its IUPAC name is 3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid
• PubChem CID: 118651406
• Molecular Formula: C68H112O40S8
• Molecular Weight: 1826.14 g/mol
• Exact Mass: 1824.45
• IUPAC Name: 3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid
• SMILES: CCSCC1OC2OC3C(CSCC)OC(OC4C(CSCCC(=O)O)OC(OC5C(CSCC)OC(OC6C(CSCCC(=O)O)OC(OC7C(CSCCC(=O)O)OC(OC8C(CSCCC(=O)O)OC(OC9C(CSCC)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
• InChI: InChI=1S/C68H112O40S8/c1-5-109-17-25-53-37(77)45(85)61(93-25)102-54-26(18-110-6-2)95-63(47(87)39(54)79)105-57-29(21-113-13-9-33(69)70)97-65(49(89)41(57)81)104-56-28(20-112-8-4)96-64(48(88)40(56)80)106-58-30(22-114-14-10-34(71)72)99-67(51(91)43(58)83)108-60-32(24-116-16-12-36(75)76)100-68(52(92)44(60)84)107-59-31(23-115-15-11-35(73)74)98-66(50(90)42(59)82)103-55-27(19-111-7-3)94-62(101-53)46(86)38(55)78/h25-32,37-68,77-92H,5-24H2,1-4H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)
• InChIKey: BORPDFWLCCGADG-UHFFFAOYSA-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-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid (CID 118651406) is 3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid is CCSCC1OC2OC3C(CSCC)OC(OC4C(CSCCC(=O)O)OC(OC5C(CSCC)OC(OC6C(CSCCC(=O)O)OC(OC7C(CSCCC(=O)O)OC(OC8C(CSCCC(=O)O)OC(OC9C(CSCC)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.

What is the InChIKey of 3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid?

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

What are the key properties of 3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid?

3-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-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-[[10,15,20-tris(2-carboxyethylsulfanylmethyl)-5,25,35,40-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-30-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 118651406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).