[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate

C32H35NO4S — CID 12989300

About [(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate

[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 12989300) has the molecular formula C32H35NO4S and a molecular weight of 529.70 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate
• PubChem CID: 12989300
• Molecular Formula: C32H35NO4S
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.23
• IUPAC Name: [(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate
• SMILES: C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C
• InChI: InChI=1S/C32H35NO4S/c1-5-32(34)19-17-28-25-14-12-21-20-22(13-15-23(21)24(25)16-18-31(28,32)2)37-38(35,36)30-11-7-8-26-27(30)9-6-10-29(26)33(3)4/h1,6-11,13,15,20,24-25,28,34H,12,14,16-19H2,2-4H3/t24-,25-,28+,31+,32-/m1/s1
• InChIKey: UAJGFSUMBFWTHZ-UEBKYDDZSA-N
• XLogP: 5.89
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate?

The IUPAC name of [(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 12989300) is [(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate.

What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate?

The canonical SMILES for [(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate is C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C.

What is the InChIKey of [(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate?

The InChIKey is UAJGFSUMBFWTHZ-UEBKYDDZSA-N. The full InChI is InChI=1S/C32H35NO4S/c1-5-32(34)19-17-28-25-14-12-21-20-22(13-15-23(21)24(25)16-18-31(28,32)2)37-38(35,36)30-11-7-8-26-27(30)9-6-10-29(26)33(3)4/h1,6-11,13,15,20,24-25,28,34H,12,14,16-19H2,2-4H3/t24-,25-,28+,31+,32-/m1/s1.

What are the key properties of [(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate?

[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 529.70 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 12989300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).