[(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate

C32H41NO6S — CID 16662434

About [(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate

[(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate (PubChem CID 16662434) has the molecular formula C32H41NO6S and a molecular weight of 567.75 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate
• PubChem CID: 16662434
• Molecular Formula: C32H41NO6S
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.27
• IUPAC Name: [(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate
• SMILES: CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1c3ccc(OC(=O)c4ccc(S(N)(=O)=O)cc4)cc3CC[C@]12CC
• InChI: InChI=1S/C32H41NO6S/c1-4-6-7-29(34)39-28-15-14-27-31(28,3)18-17-26-25-13-10-23(20-22(25)16-19-32(26,27)5-2)38-30(35)21-8-11-24(12-9-21)40(33,36)37/h8-13,20,26-28H,4-7,14-19H2,1-3H3,(H2,33,36,37)/t26-,27-,28+,31+,32-/m1/s1
• InChIKey: PCKVDWDJPPUVRE-WNIGYGQLSA-N
• XLogP: 6.29
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate?

The IUPAC name of [(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate (CID 16662434) is [(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate.

What is the SMILES notation for [(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate?

The canonical SMILES for [(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate is CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1c3ccc(OC(=O)c4ccc(S(N)(=O)=O)cc4)cc3CC[C@]12CC.

What is the InChIKey of [(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate?

The InChIKey is PCKVDWDJPPUVRE-WNIGYGQLSA-N. The full InChI is InChI=1S/C32H41NO6S/c1-4-6-7-29(34)39-28-15-14-27-31(28,3)18-17-26-25-13-10-23(20-22(25)16-19-32(26,27)5-2)38-30(35)21-8-11-24(12-9-21)40(33,36)37/h8-13,20,26-28H,4-7,14-19H2,1-3H3,(H2,33,36,37)/t26-,27-,28+,31+,32-/m1/s1.

What are the key properties of [(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate?

[(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate has a molecular weight of 567.75 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,17S)-8-ethyl-13-methyl-17-pentanoyloxy-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate is sourced from PubChem (CID 16662434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).