4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid

C22H31NO6S — CID 15497808

About 4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid

4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid (PubChem CID 15497808) has the molecular formula C22H31NO6S and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid
• PubChem CID: 15497808
• Molecular Formula: C22H31NO6S
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.19
• IUPAC Name: 4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4/C(=N/OCCCCS(=O)(=O)O)C[C@H]3[C@@H]1CCC2O
• InChI: InChI=1S/C22H31NO6S/c1-22-9-8-16-15-5-4-14(24)12-18(15)20(13-17(16)19(22)6-7-21(22)25)23-29-10-2-3-11-30(26,27)28/h4-5,12,16-17,19,21,24-25H,2-3,6-11,13H2,1H3,(H,26,27,28)/b23-20+/t16-,17-,19+,21?,22+/m1/s1
• InChIKey: MZTRTAVOPQKIPI-HZZKGJPXSA-N
• XLogP: 3.46
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid?

The IUPAC name of 4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid (CID 15497808) is 4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid.

What is the SMILES notation for 4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid?

The canonical SMILES for 4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid is C[C@]12CC[C@@H]3c4ccc(O)cc4/C(=N/OCCCCS(=O)(=O)O)C[C@H]3[C@@H]1CCC2O.

What is the InChIKey of 4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid?

The InChIKey is MZTRTAVOPQKIPI-HZZKGJPXSA-N. The full InChI is InChI=1S/C22H31NO6S/c1-22-9-8-16-15-5-4-14(24)12-18(15)20(13-17(16)19(22)6-7-21(22)25)23-29-10-2-3-11-30(26,27)28/h4-5,12,16-17,19,21,24-25H,2-3,6-11,13H2,1H3,(H,26,27,28)/b23-20+/t16-,17-,19+,21?,22+/m1/s1.

What are the key properties of 4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid?

4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid has a molecular weight of 437.56 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid is sourced from PubChem (CID 15497808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).