3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid

C42H66N8O18S2 — CID 155057970

IUPAC3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid
SMILESCC(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(O)[C@H](CC(O)O)NC1O
InChIInChI=1S/C42H66N8O18S2/c1-20(51)24-13-31(53)25(6-9-33(55)56)47-40(66)27(8-11-35(59)60)48-41(67)28(14-36(61)62)49-42(68)30(45-21(2)52)19-70-17-23-5-3-4-22(12-23)16-69-18-29(37(43)63)50-39(65)26(7-10-34(57)58)46-32(54)15-44-38(24)64/h3-5,12,20,24-30,34,36,41-42,48-49,51,57-58,61-62,67-68H,6-11,13-19H2,1-2H3,(H2,43,63)(H,44,64)(H,45,52)(H,46,54)(H,47,66)(H,50,65)(H,55,56)(H,59,60)/t20-,24+,25+,26+,27+,28+,29+,30+,41?,42?/m1/s1
InChIKeyWBTIOUVAAFXLMM-UQRFGRLFSA-N
MW1035.16 g/mol
LogP-5.24
Rot. Bonds14

About 3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid

3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid (PubChem CID 155057970) has the molecular formula C42H66N8O18S2 and a molecular weight of 1035.16 g/mol. Its IUPAC name is 3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid
PubChem CID155057970
Molecular FormulaC42H66N8O18S2
Molecular Weight1035.16 g/mol
Exact Mass1034.39
IUPAC Name3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid
SMILESCC(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(O)[C@H](CC(O)O)NC1O
InChIInChI=1S/C42H66N8O18S2/c1-20(51)24-13-31(53)25(6-9-33(55)56)47-40(66)27(8-11-35(59)60)48-41(67)28(14-36(61)62)49-42(68)30(45-21(2)52)19-70-17-23-5-3-4-22(12-23)16-69-18-29(37(43)63)50-39(65)26(7-10-34(57)58)46-32(54)15-44-38(24)64/h3-5,12,20,24-30,34,36,41-42,48-49,51,57-58,61-62,67-68H,6-11,13-19H2,1-2H3,(H2,43,63)(H,44,64)(H,45,52)(H,46,54)(H,47,66)(H,50,65)(H,55,56)(H,59,60)/t20-,24+,25+,26+,27+,28+,29+,30+,41?,42?/m1/s1
InChIKeyWBTIOUVAAFXLMM-UQRFGRLFSA-N
XLogP-5.24
TPSA445.93 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.16
LogP ≤ 5-5.24
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid?
The IUPAC name of 3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid (CID 155057970) is 3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid.
What is the SMILES notation for 3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid?
The canonical SMILES for 3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid is CC(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(O)[C@H](CC(O)O)NC1O.
What is the InChIKey of 3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid?
The InChIKey is WBTIOUVAAFXLMM-UQRFGRLFSA-N. The full InChI is InChI=1S/C42H66N8O18S2/c1-20(51)24-13-31(53)25(6-9-33(55)56)47-40(66)27(8-11-35(59)60)48-41(67)28(14-36(61)62)49-42(68)30(45-21(2)52)19-70-17-23-5-3-4-22(12-23)16-69-18-29(37(43)63)50-39(65)26(7-10-34(57)58)46-32(54)15-44-38(24)64/h3-5,12,20,24-30,34,36,41-42,48-49,51,57-58,61-62,67-68H,6-11,13-19H2,1-2H3,(H2,43,63)(H,44,64)(H,45,52)(H,46,54)(H,47,66)(H,50,65)(H,55,56)(H,59,60)/t20-,24+,25+,26+,27+,28+,29+,30+,41?,42?/m1/s1.
What are the key properties of 3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid?
3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid has a molecular weight of 1035.16 g/mol, XLogP of -5.24, 14 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid is sourced from PubChem (CID 155057970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).