4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide

C28H49NO3 — CID 21038315

IUPAC4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C28H49NO3/c1-7-8-10-21(6)15-24(30)13-14-25-26-17-22(16-23(26)18-27(25)31)11-9-12-28(32)29(19(2)3)20(4)5/h13-14,16,19-21,23-27,30-31H,7-12,15,17-18H2,1-6H3/b14-13+/t21-,23-,24+,25+,26-,27+/m0/s1
InChIKeyPRSZWTVPMQWNPC-IXHDUDIBSA-N
MW447.70 g/mol
LogP5.88
Rot. Bonds13

About 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide

4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide (PubChem CID 21038315) has the molecular formula C28H49NO3 and a molecular weight of 447.70 g/mol. Its IUPAC name is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide.

Molecular Properties

Compound Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide
PubChem CID21038315
Molecular FormulaC28H49NO3
Molecular Weight447.70 g/mol
Exact Mass447.37
IUPAC Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C28H49NO3/c1-7-8-10-21(6)15-24(30)13-14-25-26-17-22(16-23(26)18-27(25)31)11-9-12-28(32)29(19(2)3)20(4)5/h13-14,16,19-21,23-27,30-31H,7-12,15,17-18H2,1-6H3/b14-13+/t21-,23-,24+,25+,26-,27+/m0/s1
InChIKeyPRSZWTVPMQWNPC-IXHDUDIBSA-N
XLogP5.88
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.70
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide?
The IUPAC name of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide (CID 21038315) is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide.
What is the SMILES notation for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide?
The canonical SMILES for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C(C)C)C(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide?
The InChIKey is PRSZWTVPMQWNPC-IXHDUDIBSA-N. The full InChI is InChI=1S/C28H49NO3/c1-7-8-10-21(6)15-24(30)13-14-25-26-17-22(16-23(26)18-27(25)31)11-9-12-28(32)29(19(2)3)20(4)5/h13-14,16,19-21,23-27,30-31H,7-12,15,17-18H2,1-6H3/b14-13+/t21-,23-,24+,25+,26-,27+/m0/s1.
What are the key properties of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide?
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide has a molecular weight of 447.70 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)butanamide is sourced from PubChem (CID 21038315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).