3-[2-[(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]ethyl]benzamide

C27H39NO3 — CID 21038046

IUPAC3-[2-[(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]ethyl]benzamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCc3cccc(C(N)=O)c3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H39NO3/c1-3-4-6-18(2)13-23(29)11-12-24-25-16-20(15-22(25)17-26(24)30)10-9-19-7-5-8-21(14-19)27(28)31/h5,7-8,11-12,14-15,18,22-26,29-30H,3-4,6,9-10,13,16-17H2,1-2H3,(H2,28,31)/b12-11+/t18-,22-,23+,24+,25-,26+/m0/s1
InChIKeyLBCKKMILLUAUCR-BIYVSBNZSA-N
MW425.61 g/mol
LogP4.79
Rot. Bonds11

About 3-[2-[(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]ethyl]benzamide

3-[2-[(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]ethyl]benzamide (PubChem CID 21038046) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 3-[2-[(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]ethyl]benzamide.

Molecular Properties

Compound Name3-[2-[(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]ethyl]benzamide
PubChem CID21038046
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name3-[2-[(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]ethyl]benzamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCc3cccc(C(N)=O)c3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H39NO3/c1-3-4-6-18(2)13-23(29)11-12-24-25-16-20(15-22(25)17-26(24)30)10-9-19-7-5-8-21(14-19)27(28)31/h5,7-8,11-12,14-15,18,22-26,29-30H,3-4,6,9-10,13,16-17H2,1-2H3,(H2,28,31)/b12-11+/t18-,22-,23+,24+,25-,26+/m0/s1
InChIKeyLBCKKMILLUAUCR-BIYVSBNZSA-N
XLogP4.79
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 54.79
H-Bond Donors ≤ 53
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 3-[2-[(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]ethyl]benzamide?
The IUPAC name of 3-[2-[(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]ethyl]benzamide (CID 21038046) is 3-[2-[(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]ethyl]benzamide.
What is the SMILES notation for 3-[2-[(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]ethyl]benzamide?
The canonical SMILES for 3-[2-[(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]ethyl]benzamide is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCc3cccc(C(N)=O)c3)=C[C@H]2C[C@H]1O.
What is the InChIKey of 3-[2-[(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]ethyl]benzamide?
The InChIKey is LBCKKMILLUAUCR-BIYVSBNZSA-N. The full InChI is InChI=1S/C27H39NO3/c1-3-4-6-18(2)13-23(29)11-12-24-25-16-20(15-22(25)17-26(24)30)10-9-19-7-5-8-21(14-19)27(28)31/h5,7-8,11-12,14-15,18,22-26,29-30H,3-4,6,9-10,13,16-17H2,1-2H3,(H2,28,31)/b12-11+/t18-,22-,23+,24+,25-,26+/m0/s1.
What are the key properties of 3-[2-[(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]ethyl]benzamide?
3-[2-[(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]ethyl]benzamide has a molecular weight of 425.61 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(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]ethyl]benzamide is sourced from PubChem (CID 21038046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).