2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide

C32H53NO4 — CID 118098337

IUPAC2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NC(CCCC)CCCC)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C32H53NO4/c1-4-7-10-15-26(34)17-18-27-28-19-23-12-11-16-31(29(23)20-24(28)21-30(27)35)37-22-32(36)33-25(13-8-5-2)14-9-6-3/h11-12,16,24-28,30,34-35H,4-10,13-15,17-22H2,1-3H3,(H,33,36)/t24-,26-,27+,28-,30+/m0/s1
InChIKeyNTZVXOVDETUEKD-JMLJTDODSA-N
MW515.78 g/mol
LogP6.36
Rot. Bonds17

About 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide (PubChem CID 118098337) has the molecular formula C32H53NO4 and a molecular weight of 515.78 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide.

Molecular Properties

Compound Name2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide
PubChem CID118098337
Molecular FormulaC32H53NO4
Molecular Weight515.78 g/mol
Exact Mass515.40
IUPAC Name2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NC(CCCC)CCCC)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C32H53NO4/c1-4-7-10-15-26(34)17-18-27-28-19-23-12-11-16-31(29(23)20-24(28)21-30(27)35)37-22-32(36)33-25(13-8-5-2)14-9-6-3/h11-12,16,24-28,30,34-35H,4-10,13-15,17-22H2,1-3H3,(H,33,36)/t24-,26-,27+,28-,30+/m0/s1
InChIKeyNTZVXOVDETUEKD-JMLJTDODSA-N
XLogP6.36
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide?
The IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide (CID 118098337) is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide.
What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide?
The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NC(CCCC)CCCC)c3C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide?
The InChIKey is NTZVXOVDETUEKD-JMLJTDODSA-N. The full InChI is InChI=1S/C32H53NO4/c1-4-7-10-15-26(34)17-18-27-28-19-23-12-11-16-31(29(23)20-24(28)21-30(27)35)37-22-32(36)33-25(13-8-5-2)14-9-6-3/h11-12,16,24-28,30,34-35H,4-10,13-15,17-22H2,1-3H3,(H,33,36)/t24-,26-,27+,28-,30+/m0/s1.
What are the key properties of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide?
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide has a molecular weight of 515.78 g/mol, XLogP of 6.36, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide is sourced from PubChem (CID 118098337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).