2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide

C37H49NO4 — CID 70444958

IUPAC2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
SMILESCC(C)=C1C(C)(C)C1(C)C(O)C=C[C@@H]1[C@@H]2CC(CCOCC(=O)N(Cc3ccccc3)c3ccccc3)C[C@H]2C[C@H]1O
InChIInChI=1S/C37H49NO4/c1-25(2)35-36(3,4)37(35,5)33(40)17-16-30-31-21-27(20-28(31)22-32(30)39)18-19-42-24-34(41)38(29-14-10-7-11-15-29)23-26-12-8-6-9-13-26/h6-17,27-28,30-33,39-40H,18-24H2,1-5H3/t27?,28-,30+,31+,32+,33?,37?/m0/s1
InChIKeyOXQNMOQSBBPUDD-YVCGSKEMSA-N
MW571.80 g/mol
LogP6.95
Rot. Bonds11

About 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide

2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide (PubChem CID 70444958) has the molecular formula C37H49NO4 and a molecular weight of 571.80 g/mol. Its IUPAC name is 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
PubChem CID70444958
Molecular FormulaC37H49NO4
Molecular Weight571.80 g/mol
Exact Mass571.37
IUPAC Name2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
SMILESCC(C)=C1C(C)(C)C1(C)C(O)C=C[C@@H]1[C@@H]2CC(CCOCC(=O)N(Cc3ccccc3)c3ccccc3)C[C@H]2C[C@H]1O
InChIInChI=1S/C37H49NO4/c1-25(2)35-36(3,4)37(35,5)33(40)17-16-30-31-21-27(20-28(31)22-32(30)39)18-19-42-24-34(41)38(29-14-10-7-11-15-29)23-26-12-8-6-9-13-26/h6-17,27-28,30-33,39-40H,18-24H2,1-5H3/t27?,28-,30+,31+,32+,33?,37?/m0/s1
InChIKeyOXQNMOQSBBPUDD-YVCGSKEMSA-N
XLogP6.95
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.80
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide?
The IUPAC name of 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide (CID 70444958) is 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide?
The canonical SMILES for 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide is CC(C)=C1C(C)(C)C1(C)C(O)C=C[C@@H]1[C@@H]2CC(CCOCC(=O)N(Cc3ccccc3)c3ccccc3)C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide?
The InChIKey is OXQNMOQSBBPUDD-YVCGSKEMSA-N. The full InChI is InChI=1S/C37H49NO4/c1-25(2)35-36(3,4)37(35,5)33(40)17-16-30-31-21-27(20-28(31)22-32(30)39)18-19-42-24-34(41)38(29-14-10-7-11-15-29)23-26-12-8-6-9-13-26/h6-17,27-28,30-33,39-40H,18-24H2,1-5H3/t27?,28-,30+,31+,32+,33?,37?/m0/s1.
What are the key properties of 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide?
2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide has a molecular weight of 571.80 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-[3-hydroxy-3-(1,2,2-trimethyl-3-propan-2-ylidenecyclopropyl)prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide is sourced from PubChem (CID 70444958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).