(2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide

C76H120N2O21 — CID 159649457

About (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide

(2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide (PubChem CID 159649457) has the molecular formula C76H120N2O21 and a molecular weight of 1397.79 g/mol. Its IUPAC name is (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide.

Molecular Properties

• Compound Name: (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide
• PubChem CID: 159649457
• Molecular Formula: C76H120N2O21
• Molecular Weight: 1397.79 g/mol
• Exact Mass: 1396.84
• IUPAC Name: (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide
• SMILES: CC(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCNC(=O)C(C)C.CC(C/C=C/C=C/C=C/C=C/C=C/C(O)C(C)C(O)C(C)/C=C/CC/C=C/C=C/C=C/C=C/C(=O)NC1=C(O)CCC1=O)OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C43H59NO10.C33H61NO11/c1-30(24-20-16-12-8-5-6-11-15-19-23-27-37(48)44-38-35(46)28-29-36(38)47)39(49)32(3)34(45)26-22-18-14-10-7-9-13-17-21-25-31(2)53-43-42(52)41(51)40(50)33(4)54-43;1-21(2)32(44)20-31(43)19-30(42)17-26(38)11-6-10-25(37)16-29(41)18-28(40)15-24(36)9-5-8-23(35)14-27(39)12-7-13-34-33(45)22(3)4/h5-11,13-15,17-24,26-27,30-34,39-43,45-46,49-52H,12,16,25,28-29H2,1-4H3,(H,44,48);5-6,9,11,21-31,35-43H,7-8,10,12-20H2,1-4H3,(H,34,45)/b8-5+,10-7+,11-6+,13-9+,18-14+,19-15+,21-17+,24-20+,26-22+,27-23+;9-5+,11-6+
• InChIKey: MRJMVDCIVQZQFQ-FETSJPSQSA-N
• XLogP: 5.83
• TPSA: 414.25 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 47
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1397.79
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide?

The IUPAC name of (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide (CID 159649457) is (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide.

What is the SMILES notation for (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide?

The canonical SMILES for (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide is CC(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCNC(=O)C(C)C.CC(C/C=C/C=C/C=C/C=C/C=C/C(O)C(C)C(O)C(C)/C=C/CC/C=C/C=C/C=C/C=C/C(=O)NC1=C(O)CCC1=O)OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide?

The InChIKey is MRJMVDCIVQZQFQ-FETSJPSQSA-N. The full InChI is InChI=1S/C43H59NO10.C33H61NO11/c1-30(24-20-16-12-8-5-6-11-15-19-23-27-37(48)44-38-35(46)28-29-36(38)47)39(49)32(3)34(45)26-22-18-14-10-7-9-13-17-21-25-31(2)53-43-42(52)41(51)40(50)33(4)54-43;1-21(2)32(44)20-31(43)19-30(42)17-26(38)11-6-10-25(37)16-29(41)18-28(40)15-24(36)9-5-8-23(35)14-27(39)12-7-13-34-33(45)22(3)4/h5-11,13-15,17-24,26-27,30-34,39-43,45-46,49-52H,12,16,25,28-29H2,1-4H3,(H,44,48);5-6,9,11,21-31,35-43H,7-8,10,12-20H2,1-4H3,(H,34,45)/b8-5+,10-7+,11-6+,13-9+,18-14+,19-15+,21-17+,24-20+,26-22+,27-23+;9-5+,11-6+.

What are the key properties of (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide?

(2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide has a molecular weight of 1397.79 g/mol, XLogP of 5.83, 47 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-14,16-dimethyl-29-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxytriaconta-2,4,6,8,12,18,20,22,24,26-decaenamide;2-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]propanamide is sourced from PubChem (CID 159649457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).