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

C29H35NO6S — CID 16662580

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

[(8R,9S,13S,14S,17S)-17-acetyloxy-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate (PubChem CID 16662580) has the molecular formula C29H35NO6S and a molecular weight of 525.67 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-acetyloxy-8-ethyl-13-methyl-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)-17-acetyloxy-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate
• PubChem CID: 16662580
• Molecular Formula: C29H35NO6S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.22
• IUPAC Name: [(8R,9S,13S,14S,17S)-17-acetyloxy-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate
• SMILES: CC[C@@]12CCc3cc(OC(=O)c4ccc(S(N)(=O)=O)cc4)ccc3[C@H]1CC[C@]1(C)[C@@H](OC(C)=O)CC[C@H]12
• InChI: InChI=1S/C29H35NO6S/c1-4-29-16-13-20-17-21(36-27(32)19-5-8-22(9-6-19)37(30,33)34)7-10-23(20)24(29)14-15-28(3)25(29)11-12-26(28)35-18(2)31/h5-10,17,24-26H,4,11-16H2,1-3H3,(H2,30,33,34)/t24-,25-,26+,28+,29-/m1/s1
• InChIKey: GINTUSYKJYNGFE-WXJBELMVSA-N
• XLogP: 5.12
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	5.12
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)-17-acetyloxy-8-ethyl-13-methyl-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)-17-acetyloxy-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate (CID 16662580) is [(8R,9S,13S,14S,17S)-17-acetyloxy-8-ethyl-13-methyl-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)-17-acetyloxy-8-ethyl-13-methyl-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)-17-acetyloxy-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate is CC[C@@]12CCc3cc(OC(=O)c4ccc(S(N)(=O)=O)cc4)ccc3[C@H]1CC[C@]1(C)[C@@H](OC(C)=O)CC[C@H]12.

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

The InChIKey is GINTUSYKJYNGFE-WXJBELMVSA-N. The full InChI is InChI=1S/C29H35NO6S/c1-4-29-16-13-20-17-21(36-27(32)19-5-8-22(9-6-19)37(30,33)34)7-10-23(20)24(29)14-15-28(3)25(29)11-12-26(28)35-18(2)31/h5-10,17,24-26H,4,11-16H2,1-3H3,(H2,30,33,34)/t24-,25-,26+,28+,29-/m1/s1.

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

[(8R,9S,13S,14S,17S)-17-acetyloxy-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate has a molecular weight of 525.67 g/mol, XLogP of 5.12, 5 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)-17-acetyloxy-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate is sourced from PubChem (CID 16662580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).