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

C72H112O49S9 — CID 162701104

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

3-[[10,15,20,30,35,40-hexakis(2-carboxyethylsulfanylmethyl)-25-(2-carboxyethylsulfinylsulfanylmethyl)-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-5-yl]methylsulfanyl]propanoic acid (PubChem CID 162701104) has the molecular formula C72H112O49S9 and a molecular weight of 2050.24 g/mol. Its IUPAC name is 3-[[10,15,20,30,35,40-hexakis(2-carboxyethylsulfanylmethyl)-25-(2-carboxyethylsulfinylsulfanylmethyl)-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-5-yl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[10,15,20,30,35,40-hexakis(2-carboxyethylsulfanylmethyl)-25-(2-carboxyethylsulfinylsulfanylmethyl)-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-5-yl]methylsulfanyl]propanoic acid
• PubChem CID: 162701104
• Molecular Formula: C72H112O49S9
• Molecular Weight: 2050.24 g/mol
• Exact Mass: 2048.38
• IUPAC Name: 3-[[10,15,20,30,35,40-hexakis(2-carboxyethylsulfanylmethyl)-25-(2-carboxyethylsulfinylsulfanylmethyl)-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-5-yl]methylsulfanyl]propanoic acid
• SMILES: O=C(O)CCSCC1OC2OC3C(CSCCC(=O)O)OC(OC4C(CSCCC(=O)O)OC(OC5C(CSCCC(=O)O)OC(OC6C(CSS(=O)CCC(=O)O)OC(OC7C(CSCCC(=O)O)OC(OC8C(CSCCC(=O)O)OC(OC9C(CSCCC(=O)O)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/C72H112O49S9/c73-33(74)1-9-122-17-25-57-41(89)49(97)65(106-25)115-58-26(18-123-10-2-34(75)76)108-67(51(99)43(58)91)117-60-28(20-125-12-4-36(79)80)110-69(53(101)45(60)93)119-62-30(22-127-14-6-38(83)84)112-71(55(103)47(62)95)121-64-32(24-129-130(105)16-8-40(87)88)113-72(56(104)48(64)96)120-63-31(23-128-15-7-39(85)86)111-70(54(102)46(63)94)118-61-29(21-126-13-5-37(81)82)109-68(52(100)44(61)92)116-59-27(19-124-11-3-35(77)78)107-66(114-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)
• InChIKey: MSDJYZQODBIHHX-UHFFFAOYSA-N
• XLogP: -8.02
• TPSA: 786.83 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 49
• Rotatable Bonds: 41
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.24
LogP ≤ 5	-8.02
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[10,15,20,30,35,40-hexakis(2-carboxyethylsulfanylmethyl)-25-(2-carboxyethylsulfinylsulfanylmethyl)-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-5-yl]methylsulfanyl]propanoic acid (CID 162701104) is 3-[[10,15,20,30,35,40-hexakis(2-carboxyethylsulfanylmethyl)-25-(2-carboxyethylsulfinylsulfanylmethyl)-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-5-yl]methylsulfanyl]propanoic acid.

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

The canonical SMILES for 3-[[10,15,20,30,35,40-hexakis(2-carboxyethylsulfanylmethyl)-25-(2-carboxyethylsulfinylsulfanylmethyl)-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-5-yl]methylsulfanyl]propanoic acid is O=C(O)CCSCC1OC2OC3C(CSCCC(=O)O)OC(OC4C(CSCCC(=O)O)OC(OC5C(CSCCC(=O)O)OC(OC6C(CSS(=O)CCC(=O)O)OC(OC7C(CSCCC(=O)O)OC(OC8C(CSCCC(=O)O)OC(OC9C(CSCCC(=O)O)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-[[10,15,20,30,35,40-hexakis(2-carboxyethylsulfanylmethyl)-25-(2-carboxyethylsulfinylsulfanylmethyl)-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-5-yl]methylsulfanyl]propanoic acid?

The InChIKey is MSDJYZQODBIHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H112O49S9/c73-33(74)1-9-122-17-25-57-41(89)49(97)65(106-25)115-58-26(18-123-10-2-34(75)76)108-67(51(99)43(58)91)117-60-28(20-125-12-4-36(79)80)110-69(53(101)45(60)93)119-62-30(22-127-14-6-38(83)84)112-71(55(103)47(62)95)121-64-32(24-129-130(105)16-8-40(87)88)113-72(56(104)48(64)96)120-63-31(23-128-15-7-39(85)86)111-70(54(102)46(63)94)118-61-29(21-126-13-5-37(81)82)109-68(52(100)44(61)92)116-59-27(19-124-11-3-35(77)78)107-66(114-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88).

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

3-[[10,15,20,30,35,40-hexakis(2-carboxyethylsulfanylmethyl)-25-(2-carboxyethylsulfinylsulfanylmethyl)-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-5-yl]methylsulfanyl]propanoic acid has a molecular weight of 2050.24 g/mol, XLogP of -8.02, 41 rotatable bonds, 24 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[10,15,20,30,35,40-hexakis(2-carboxyethylsulfanylmethyl)-25-(2-carboxyethylsulfinylsulfanylmethyl)-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-5-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 162701104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).