[(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] 4-nitrobenzoate

C31H42N2O9 — CID 134152011

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] 4-nitrobenzoate
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)c3ccc([N+](=O)[O-])cc3)[C@H]21
InChIInChI=1S/C31H42N2O9/c1-5-19(3)30(36)42-27-15-18(2)14-22-7-6-20(4)26(29(22)27)13-12-24(34)16-25(17-28(35)32-38)41-31(37)21-8-10-23(11-9-21)33(39)40/h6-11,14,18-20,24-27,29,34,38H,5,12-13,15-17H2,1-4H3,(H,32,35)/t18-,19-,20-,24+,25-,26-,27-,29-/m0/s1
InChIKeyCHUUOFFGSDPCNA-GDLFHZQSSA-N
MW586.68 g/mol
LogP4.91
Rot. Bonds13

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] 4-nitrobenzoate

[(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] 4-nitrobenzoate (PubChem CID 134152011) has the molecular formula C31H42N2O9 and a molecular weight of 586.68 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] 4-nitrobenzoate.

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] 4-nitrobenzoate
PubChem CID134152011
Molecular FormulaC31H42N2O9
Molecular Weight586.68 g/mol
Exact Mass586.29
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] 4-nitrobenzoate
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)c3ccc([N+](=O)[O-])cc3)[C@H]21
InChIInChI=1S/C31H42N2O9/c1-5-19(3)30(36)42-27-15-18(2)14-22-7-6-20(4)26(29(22)27)13-12-24(34)16-25(17-28(35)32-38)41-31(37)21-8-10-23(11-9-21)33(39)40/h6-11,14,18-20,24-27,29,34,38H,5,12-13,15-17H2,1-4H3,(H,32,35)/t18-,19-,20-,24+,25-,26-,27-,29-/m0/s1
InChIKeyCHUUOFFGSDPCNA-GDLFHZQSSA-N
XLogP4.91
TPSA165.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.68
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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] 4-nitrobenzoate 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] 4-nitrobenzoate?
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] 4-nitrobenzoate (CID 134152011) 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] 4-nitrobenzoate.
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] 4-nitrobenzoate?
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] 4-nitrobenzoate 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)c3ccc([N+](=O)[O-])cc3)[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] 4-nitrobenzoate?
The InChIKey is CHUUOFFGSDPCNA-GDLFHZQSSA-N. The full InChI is InChI=1S/C31H42N2O9/c1-5-19(3)30(36)42-27-15-18(2)14-22-7-6-20(4)26(29(22)27)13-12-24(34)16-25(17-28(35)32-38)41-31(37)21-8-10-23(11-9-21)33(39)40/h6-11,14,18-20,24-27,29,34,38H,5,12-13,15-17H2,1-4H3,(H,32,35)/t18-,19-,20-,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] 4-nitrobenzoate?
[(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] 4-nitrobenzoate has a molecular weight of 586.68 g/mol, XLogP of 4.91, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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] 4-nitrobenzoate is sourced from PubChem (CID 134152011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).