[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate

C26H33NO4 — CID 59576727

About [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate

[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate (PubChem CID 59576727) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
• PubChem CID: 59576727
• Molecular Formula: C26H33NO4
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.24
• IUPAC Name: [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
• SMILES: C[C@]12CCC(OC(=O)c3ccc(O)cc3)CC1=CCC1C2CC[C@]2(C)/C(=N/O)CCC12
• InChI: InChI=1S/C26H33NO4/c1-25-13-11-19(31-24(29)16-3-6-18(28)7-4-16)15-17(25)5-8-20-21-9-10-23(27-30)26(21,2)14-12-22(20)25/h3-7,19-22,28,30H,8-15H2,1-2H3/b27-23+/t19?,20?,21?,22?,25-,26-/m0/s1
• InChIKey: VBVHRCGLZZGHLT-SVUAFJAJSA-N
• XLogP: 5.71
• TPSA: 79.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.55
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate?

The IUPAC name of [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate (CID 59576727) is [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate.

What is the SMILES notation for [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate?

The canonical SMILES for [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate is C[C@]12CCC(OC(=O)c3ccc(O)cc3)CC1=CCC1C2CC[C@]2(C)/C(=N/O)CCC12.

What is the InChIKey of [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate?

The InChIKey is VBVHRCGLZZGHLT-SVUAFJAJSA-N. The full InChI is InChI=1S/C26H33NO4/c1-25-13-11-19(31-24(29)16-3-6-18(28)7-4-16)15-17(25)5-8-20-21-9-10-23(27-30)26(21,2)14-12-22(20)25/h3-7,19-22,28,30H,8-15H2,1-2H3/b27-23+/t19?,20?,21?,22?,25-,26-/m0/s1.

What are the key properties of [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate?

[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate has a molecular weight of 423.55 g/mol, XLogP of 5.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate is sourced from PubChem (CID 59576727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).