methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate

C31H41NO4 — CID 24992809

About methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate

methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate (PubChem CID 24992809) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate
• PubChem CID: 24992809
• Molecular Formula: C31H41NO4
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.30
• IUPAC Name: methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate
• SMILES: COC(=O)CO/N=C1\CCC2C3CCc4cc(O)c(C56CC7CC(CC(C7)C5)C6)cc4C3CC[C@]12C
• InChI: InChI=1S/C31H41NO4/c1-30-8-7-22-23(25(30)5-6-28(30)32-36-17-29(34)35-2)4-3-21-12-27(33)26(13-24(21)22)31-14-18-9-19(15-31)11-20(10-18)16-31/h12-13,18-20,22-23,25,33H,3-11,14-17H2,1-2H3/b32-28+/t18?,19?,20?,22?,23?,25?,30-,31?/m0/s1
• InChIKey: HVUMRKMQERHVNX-SSCUIECJSA-N
• XLogP: 6.26
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate?

The IUPAC name of methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate (CID 24992809) is methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate.

What is the SMILES notation for methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate?

The canonical SMILES for methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate is COC(=O)CO/N=C1\CCC2C3CCc4cc(O)c(C56CC7CC(CC(C7)C5)C6)cc4C3CC[C@]12C.

What is the InChIKey of methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate?

The InChIKey is HVUMRKMQERHVNX-SSCUIECJSA-N. The full InChI is InChI=1S/C31H41NO4/c1-30-8-7-22-23(25(30)5-6-28(30)32-36-17-29(34)35-2)4-3-21-12-27(33)26(13-24(21)22)31-14-18-9-19(15-31)11-20(10-18)16-31/h12-13,18-20,22-23,25,33H,3-11,14-17H2,1-2H3/b32-28+/t18?,19?,20?,22?,23?,25?,30-,31?/m0/s1.

What are the key properties of methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate?

methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate has a molecular weight of 491.67 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate is sourced from PubChem (CID 24992809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).