3-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-30-yl]methylsulfanyl]propanoic acid

C70H115NO41S8 — CID 165080235

About 3-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-30-yl]methylsulfanyl]propanoic acid

3-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[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 165080235) has the molecular formula C70H115NO41S8 and a molecular weight of 1883.19 g/mol. Its IUPAC name is 3-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[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-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[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: 165080235
• Molecular Formula: C70H115NO41S8
• Molecular Weight: 1883.19 g/mol
• Exact Mass: 1881.47
• IUPAC Name: 3-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-30-yl]methylsulfanyl]propanoic acid
• SMILES: CCCSCC1OC2OC3C(CSCCC(=O)O)OC(OC4C(CSCCC(=O)O)OC(OC5C(CSCCC(=O)O)OC(OC6C(CSCC)OC(OC7C(CSCC)OC(OC8C(CSCCC(=O)O)OC(OC9C(CSCCC(=O)O)OC(NC1C(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/C70H115NO41S8/c1-4-12-115-18-26-39-40(82)49(91)64(99-26)107-59-30(22-117-14-8-35(74)75)103-69(53(95)44(59)86)111-62-33(25-120-17-11-38(80)81)105-70(55(97)47(62)89)112-61-32(24-119-16-10-37(78)79)104-68(54(96)46(61)88)109-58-29(20-114-6-3)100-65(50(92)42(58)84)108-57-28(19-113-5-2)101-66(51(93)43(57)85)110-60-31(23-118-15-9-36(76)77)102-67(52(94)45(60)87)106-56-27(21-116-13-7-34(72)73)98-63(71-39)48(90)41(56)83/h26-33,39-71,82-97H,4-25H2,1-3H3,(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)
• InChIKey: YCSOPPJMGGZNGJ-UHFFFAOYSA-N
• XLogP: -6.08
• TPSA: 660.66 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 45
• Rotatable Bonds: 35
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1883.19
LogP ≤ 5	-6.08
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[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-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-30-yl]methylsulfanyl]propanoic acid (CID 165080235) is 3-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[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-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[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-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-30-yl]methylsulfanyl]propanoic acid is CCCSCC1OC2OC3C(CSCCC(=O)O)OC(OC4C(CSCCC(=O)O)OC(OC5C(CSCCC(=O)O)OC(OC6C(CSCC)OC(OC7C(CSCC)OC(OC8C(CSCCC(=O)O)OC(OC9C(CSCCC(=O)O)OC(NC1C(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-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[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 YCSOPPJMGGZNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H115NO41S8/c1-4-12-115-18-26-39-40(82)49(91)64(99-26)107-59-30(22-117-14-8-35(74)75)103-69(53(95)44(59)86)111-62-33(25-120-17-11-38(80)81)105-70(55(97)47(62)89)112-61-32(24-119-16-10-37(78)79)104-68(54(96)46(61)88)109-58-29(20-114-6-3)100-65(50(92)42(58)84)108-57-28(19-113-5-2)101-66(51(93)43(57)85)110-60-31(23-118-15-9-36(76)77)102-67(52(94)45(60)87)106-56-27(21-116-13-7-34(72)73)98-63(71-39)48(90)41(56)83/h26-33,39-71,82-97H,4-25H2,1-3H3,(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81).

What are the key properties of 3-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-30-yl]methylsulfanyl]propanoic acid?

3-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[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 1883.19 g/mol, XLogP of -6.08, 35 rotatable bonds, 22 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[10,15,20,35-tetrakis(2-carboxyethylsulfanylmethyl)-5,40-bis(ethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-25-(propylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,29,32,34,37,39-pentadecaoxa-27-azanonacyclo[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 165080235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).