(5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid

C68H100N10O18S3 — CID 167654603

About (5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid

(5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid (PubChem CID 167654603) has the molecular formula C68H100N10O18S3 and a molecular weight of 1441.80 g/mol. Its IUPAC name is (5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid.

Molecular Properties

• Compound Name: (5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid
• PubChem CID: 167654603
• Molecular Formula: C68H100N10O18S3
• Molecular Weight: 1441.80 g/mol
• Exact Mass: 1440.64
• IUPAC Name: (5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid
• SMILES: CCCCCC(=O)C[C@H]1CSCc2cc(CSCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc(c2)CSC[C@@H](C(=O)O)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C68H100N10O18S3/c1-4-5-7-14-52(80)33-50-43-98-41-48-29-47(40-97-28-11-15-53(81)35-74-20-22-75(37-60(85)86)24-26-77(39-62(89)90)27-25-76(23-21-74)38-61(87)88)30-49(31-48)42-99-44-51(68(95)96)34-57(82)55(32-46-12-8-6-9-13-46)71-64(91)54(17-18-58(69)83)70-66(93)63(45(2)79)72-65(92)56-16-10-19-78(56)59(84)36-73(3)67(50)94/h6,8-9,12-13,29-31,45,50-51,54-56,63,79H,4-5,7,10-11,14-28,32-44H2,1-3H3,(H2,69,83)(H,70,93)(H,71,91)(H,72,92)(H,85,86)(H,87,88)(H,89,90)(H,95,96)/t45-,50+,51+,54+,55+,56+,63+/m1/s1
• InChIKey: RBMFIFODILHEOJ-INDZGNOESA-N
• XLogP: 1.83
• TPSA: 404.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.80
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid?

The IUPAC name of (5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid (CID 167654603) is (5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid.

What is the SMILES notation for (5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid?

The canonical SMILES for (5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid is CCCCCC(=O)C[C@H]1CSCc2cc(CSCCCC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc(c2)CSC[C@@H](C(=O)O)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O.

What is the InChIKey of (5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid?

The InChIKey is RBMFIFODILHEOJ-INDZGNOESA-N. The full InChI is InChI=1S/C68H100N10O18S3/c1-4-5-7-14-52(80)33-50-43-98-41-48-29-47(40-97-28-11-15-53(81)35-74-20-22-75(37-60(85)86)24-26-77(39-62(89)90)27-25-76(23-21-74)38-61(87)88)30-49(31-48)42-99-44-51(68(95)96)34-57(82)55(32-46-12-8-6-9-13-46)71-64(91)54(17-18-58(69)83)70-66(93)63(45(2)79)72-65(92)56-16-10-19-78(56)59(84)36-73(3)67(50)94/h6,8-9,12-13,29-31,45,50-51,54-56,63,79H,4-5,7,10-11,14-28,32-44H2,1-3H3,(H2,69,83)(H,70,93)(H,71,91)(H,72,92)(H,85,86)(H,87,88)(H,89,90)(H,95,96)/t45-,50+,51+,54+,55+,56+,63+/m1/s1.

What are the key properties of (5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid?

(5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid has a molecular weight of 1441.80 g/mol, XLogP of 1.83, 27 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,14S,17S,20S,23S,26R)-20-(3-amino-3-oxopropyl)-23-benzyl-17-[(1R)-1-hydroxyethyl]-7-methyl-6,9,15,18,21,24-hexaoxo-5-(2-oxoheptyl)-32-[[4-oxo-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl]sulfanylmethyl]-3,28-dithia-7,10,16,19,22-pentazatricyclo[28.3.1.010,14]tetratriaconta-1(33),30(34),31-triene-26-carboxylic acid is sourced from PubChem (CID 167654603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).