[(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea

C31H51N3O3 — CID 88562937

About [(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea

[(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea (PubChem CID 88562937) has the molecular formula C31H51N3O3 and a molecular weight of 513.77 g/mol. Its IUPAC name is [(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea.

Molecular Properties

• Compound Name: [(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea
• PubChem CID: 88562937
• Molecular Formula: C31H51N3O3
• Molecular Weight: 513.77 g/mol
• Exact Mass: 513.39
• IUPAC Name: [(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea
• SMILES: C[C@@H]1CC/C(=N\O)C(C)(C)C1CC[C@]1(C)[C@@H](C)C(=O)C=C2[C@@H]3C[C@@](C)(NC(N)=O)CC[C@]3(C)CC[C@]21C
• InChI: InChI=1S/C31H51N3O3/c1-19-9-10-25(34-37)27(3,4)21(19)11-12-30(7)20(2)24(35)17-22-23-18-29(6,33-26(32)36)15-13-28(23,5)14-16-31(22,30)8/h17,19-21,23,37H,9-16,18H2,1-8H3,(H3,32,33,36)/b34-25+/t19-,20+,21?,23+,28-,29+,30-,31-/m1/s1
• InChIKey: KJZUHTLBQYEFSN-MSRSYWNFSA-N
• XLogP: 6.85
• TPSA: 104.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.77
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea?

The IUPAC name of [(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea (CID 88562937) is [(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea.

What is the SMILES notation for [(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea?

The canonical SMILES for [(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea is C[C@@H]1CC/C(=N\O)C(C)(C)C1CC[C@]1(C)[C@@H](C)C(=O)C=C2[C@@H]3C[C@@](C)(NC(N)=O)CC[C@]3(C)CC[C@]21C.

What is the InChIKey of [(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea?

The InChIKey is KJZUHTLBQYEFSN-MSRSYWNFSA-N. The full InChI is InChI=1S/C31H51N3O3/c1-19-9-10-25(34-37)27(3,4)21(19)11-12-30(7)20(2)24(35)17-22-23-18-29(6,33-26(32)36)15-13-28(23,5)14-16-31(22,30)8/h17,19-21,23,37H,9-16,18H2,1-8H3,(H3,32,33,36)/b34-25+/t19-,20+,21?,23+,28-,29+,30-,31-/m1/s1.

What are the key properties of [(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea?

[(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea has a molecular weight of 513.77 g/mol, XLogP of 6.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aR,7R,8R,8aS,10aS)-8-[2-[(3E,6R)-3-hydroxyimino-2,2,6-trimethylcyclohexyl]ethyl]-3,7,8,8a,10a-pentamethyl-6-oxo-2,4,4a,7,9,10-hexahydro-1H-phenanthren-3-yl]urea is sourced from PubChem (CID 88562937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).