(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide

C23H36N2O3 — CID 57067465

IUPAC(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
SMILESCC(C)(C)N(O)C(=O)C1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C23H36N2O3/c1-21(2,3)25(28)20(27)18-7-6-16-15-13-24-19-12-14(26)8-10-23(19,5)17(15)9-11-22(16,18)4/h15-18,28H,6-13H2,1-5H3/t15-,16-,17+,18?,22-,23+/m0/s1
InChIKeyBBNFOUZZPSAHRD-YQGSSBLHSA-N
MW388.55 g/mol
LogP4.28
Rot. Bonds1

About (3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide

(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide (PubChem CID 57067465) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
PubChem CID57067465
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
SMILESCC(C)(C)N(O)C(=O)C1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C23H36N2O3/c1-21(2,3)25(28)20(27)18-7-6-16-15-13-24-19-12-14(26)8-10-23(19,5)17(15)9-11-22(16,18)4/h15-18,28H,6-13H2,1-5H3/t15-,16-,17+,18?,22-,23+/m0/s1
InChIKeyBBNFOUZZPSAHRD-YQGSSBLHSA-N
XLogP4.28
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide (CID 57067465) is (3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide is CC(C)(C)N(O)C(=O)C1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
The InChIKey is BBNFOUZZPSAHRD-YQGSSBLHSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-21(2,3)25(28)20(27)18-7-6-16-15-13-24-19-12-14(26)8-10-23(19,5)17(15)9-11-22(16,18)4/h15-18,28H,6-13H2,1-5H3/t15-,16-,17+,18?,22-,23+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide has a molecular weight of 388.55 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-N-hydroxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide is sourced from PubChem (CID 57067465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).