N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide

C57H102N2O17 — CID 10606144

About N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide

N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide (PubChem CID 10606144) has the molecular formula C57H102N2O17 and a molecular weight of 1087.44 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide
• PubChem CID: 10606144
• Molecular Formula: C57H102N2O17
• Molecular Weight: 1087.44 g/mol
• Exact Mass: 1086.72
• IUPAC Name: N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide
• SMILES: C/C1=C/CCC(C)C(O)C(C)C(O)CC/C=C\C(C)C(O)/C=C\C(C)C(O)/C(C)=C\C(O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)/C=C\CC(O)C(C)C(CCC(=O)NCCN)OC1=O
• InChI: InChI=1S/C57H102N2O17/c1-32-14-10-11-18-47(66)38(7)55(73)33(2)15-12-16-35(4)57(75)76-52(22-23-53(71)59-25-24-58)37(6)46(65)19-13-17-41(60)27-42(61)29-48(67)39(8)56(74)40(9)49(68)30-43(62)28-44(63)31-51(70)50(69)26-36(5)54(72)34(3)20-21-45(32)64/h10,13-14,16-17,20-21,26,32-34,37-52,54-56,60-70,72-74H,11-12,15,18-19,22-25,27-31,58H2,1-9H3,(H,59,71)/b14-10-,17-13-,21-20-,35-16-,36-26-
• InChIKey: BUHZJXGOQZHYDZ-PKKPSXHUSA-N
• XLogP: 1.73
• TPSA: 364.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.44
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide?

The IUPAC name of N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide (CID 10606144) is N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide.

What is the SMILES notation for N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide?

The canonical SMILES for N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide is C/C1=C/CCC(C)C(O)C(C)C(O)CC/C=C\C(C)C(O)/C=C\C(C)C(O)/C(C)=C\C(O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)/C=C\CC(O)C(C)C(CCC(=O)NCCN)OC1=O.

What is the InChIKey of N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide?

The InChIKey is BUHZJXGOQZHYDZ-PKKPSXHUSA-N. The full InChI is InChI=1S/C57H102N2O17/c1-32-14-10-11-18-47(66)38(7)55(73)33(2)15-12-16-35(4)57(75)76-52(22-23-53(71)59-25-24-58)37(6)46(65)19-13-17-41(60)27-42(61)29-48(67)39(8)56(74)40(9)49(68)30-43(62)28-44(63)31-51(70)50(69)26-36(5)54(72)34(3)20-21-45(32)64/h10,13-14,16-17,20-21,26,32-34,37-52,54-56,60-70,72-74H,11-12,15,18-19,22-25,27-31,58H2,1-9H3,(H,59,71)/b14-10-,17-13-,21-20-,35-16-,36-26-.

What are the key properties of N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide?

N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide has a molecular weight of 1087.44 g/mol, XLogP of 1.73, 5 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanamide is sourced from PubChem (CID 10606144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).