[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate

C28H35ClF2O6 — CID 169490800

About [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate

[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate (PubChem CID 169490800) has the molecular formula C28H35ClF2O6 and a molecular weight of 541.03 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate.

Molecular Properties

• Compound Name: [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate
• PubChem CID: 169490800
• Molecular Formula: C28H35ClF2O6
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.21
• IUPAC Name: [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate
• SMILES: CCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H](C)[C@]2(OC(=O)CC)C(=O)CCl)[C@@H]2C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@@]12F
• InChI: InChI=1S/C28H35ClF2O6/c1-6-23(34)36-22-13-26(5)17(10-15(3)28(26,21(33)14-29)37-24(35)7-2)18-12-20(30)19-11-16(32)8-9-25(19,4)27(18,22)31/h8-9,11,15,17-18,20,22H,6-7,10,12-14H2,1-5H3/t15-,17-,18-,20-,22-,25-,26-,27-,28-/m0/s1
• InChIKey: FEFZLNYOENCCLJ-RYYYTXBFSA-N
• XLogP: 5.01
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate?

The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate (CID 169490800) is [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate.

What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate?

The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate is CCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H](C)[C@]2(OC(=O)CC)C(=O)CCl)[C@@H]2C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@@]12F.

What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate?

The InChIKey is FEFZLNYOENCCLJ-RYYYTXBFSA-N. The full InChI is InChI=1S/C28H35ClF2O6/c1-6-23(34)36-22-13-26(5)17(10-15(3)28(26,21(33)14-29)37-24(35)7-2)18-12-20(30)19-11-16(32)8-9-25(19,4)27(18,22)31/h8-9,11,15,17-18,20,22H,6-7,10,12-14H2,1-5H3/t15-,17-,18-,20-,22-,25-,26-,27-,28-/m0/s1.

What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate?

[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate has a molecular weight of 541.03 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate is sourced from PubChem (CID 169490800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).