N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide

C34H62N2O11 — CID 59713327

IUPACN-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide
SMILESCC(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)C1CCCN1
InChIInChI=1S/C34H62N2O11/c1-22(2)33(46)21-31(45)20-30(44)18-26(40)10-4-9-25(39)17-29(43)19-28(42)16-24(38)8-3-7-23(37)15-27(41)11-5-14-36-34(47)32-12-6-13-35-32/h3-4,8,10,22-32,35,37-45H,5-7,9,11-21H2,1-2H3,(H,36,47)/b8-3+,10-4+
InChIKeyRNMYUSSYJWTNRQ-KLXHRMLDSA-N
MW674.87 g/mol
LogP-0.27
Rot. Bonds26

About N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide

N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide (PubChem CID 59713327) has the molecular formula C34H62N2O11 and a molecular weight of 674.87 g/mol. Its IUPAC name is N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide
PubChem CID59713327
Molecular FormulaC34H62N2O11
Molecular Weight674.87 g/mol
Exact Mass674.44
IUPAC NameN-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide
SMILESCC(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)C1CCCN1
InChIInChI=1S/C34H62N2O11/c1-22(2)33(46)21-31(45)20-30(44)18-26(40)10-4-9-25(39)17-29(43)19-28(42)16-24(38)8-3-7-23(37)15-27(41)11-5-14-36-34(47)32-12-6-13-35-32/h3-4,8,10,22-32,35,37-45H,5-7,9,11-21H2,1-2H3,(H,36,47)/b8-3+,10-4+
InChIKeyRNMYUSSYJWTNRQ-KLXHRMLDSA-N
XLogP-0.27
TPSA240.27 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 5-0.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide (CID 59713327) is N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide 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)C1CCCN1.
What is the InChIKey of N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide?
The InChIKey is RNMYUSSYJWTNRQ-KLXHRMLDSA-N. The full InChI is InChI=1S/C34H62N2O11/c1-22(2)33(46)21-31(45)20-30(44)18-26(40)10-4-9-25(39)17-29(43)19-28(42)16-24(38)8-3-7-23(37)15-27(41)11-5-14-36-34(47)32-12-6-13-35-32/h3-4,8,10,22-32,35,37-45H,5-7,9,11-21H2,1-2H3,(H,36,47)/b8-3+,10-4+.
What are the key properties of N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide?
N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide has a molecular weight of 674.87 g/mol, XLogP of -0.27, 26 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59713327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).