[(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate

C31H43NO7 — CID 134138507

IUPAC[(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](CC(=O)NO)OC(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C31H43NO7/c1-5-20(3)30(35)39-27-16-19(2)15-23-12-11-21(4)26(29(23)27)14-13-24(33)17-25(18-28(34)32-37)38-31(36)22-9-7-6-8-10-22/h6-12,15,19-21,24-27,29,33,37H,5,13-14,16-18H2,1-4H3,(H,32,34)/t19-,20-,21-,24+,25-,26-,27-,29-/m0/s1
InChIKeyONXRLVXHFDMWQE-MSQMLLKSSA-N
MW541.69 g/mol
LogP5.00
Rot. Bonds12

About [(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate

[(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate (PubChem CID 134138507) has the molecular formula C31H43NO7 and a molecular weight of 541.69 g/mol. Its IUPAC name is [(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate
PubChem CID134138507
Molecular FormulaC31H43NO7
Molecular Weight541.69 g/mol
Exact Mass541.30
IUPAC Name[(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](CC(=O)NO)OC(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C31H43NO7/c1-5-20(3)30(35)39-27-16-19(2)15-23-12-11-21(4)26(29(23)27)14-13-24(33)17-25(18-28(34)32-37)38-31(36)22-9-7-6-8-10-22/h6-12,15,19-21,24-27,29,33,37H,5,13-14,16-18H2,1-4H3,(H,32,34)/t19-,20-,21-,24+,25-,26-,27-,29-/m0/s1
InChIKeyONXRLVXHFDMWQE-MSQMLLKSSA-N
XLogP5.00
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate?
The IUPAC name of [(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate (CID 134138507) is [(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate.
What is the SMILES notation for [(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate?
The canonical SMILES for [(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](CC(=O)NO)OC(=O)c3ccccc3)[C@H]21.
What is the InChIKey of [(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate?
The InChIKey is ONXRLVXHFDMWQE-MSQMLLKSSA-N. The full InChI is InChI=1S/C31H43NO7/c1-5-20(3)30(35)39-27-16-19(2)15-23-12-11-21(4)26(29(23)27)14-13-24(33)17-25(18-28(34)32-37)38-31(36)22-9-7-6-8-10-22/h6-12,15,19-21,24-27,29,33,37H,5,13-14,16-18H2,1-4H3,(H,32,34)/t19-,20-,21-,24+,25-,26-,27-,29-/m0/s1.
What are the key properties of [(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate?
[(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate has a molecular weight of 541.69 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-1-(hydroxyamino)-1-oxoheptan-3-yl] benzoate is sourced from PubChem (CID 134138507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).