(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C27H30ClF2NO5 — CID 129233222

About (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 129233222) has the molecular formula C27H30ClF2NO5 and a molecular weight of 521.99 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 129233222
• Molecular Formula: C27H30ClF2NO5
• Molecular Weight: 521.99 g/mol
• Exact Mass: 521.18
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(ONc1ccc(Cl)cc1)C(=O)O
• InChI: InChI=1S/C27H30ClF2NO5/c1-14-10-18-19-12-21(29)20-11-17(32)8-9-24(20,2)26(19,30)22(33)13-25(18,3)27(14,23(34)35)36-31-16-6-4-15(28)5-7-16/h4-9,11,14,18-19,21-22,31,33H,10,12-13H2,1-3H3,(H,34,35)/t14-,18+,19+,21+,22+,24+,25+,26+,27+/m1/s1
• InChIKey: MGVSQADAORIBTG-NYIOFCFCSA-N
• XLogP: 5.07
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.99
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 129233222) is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(ONc1ccc(Cl)cc1)C(=O)O.

What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is MGVSQADAORIBTG-NYIOFCFCSA-N. The full InChI is InChI=1S/C27H30ClF2NO5/c1-14-10-18-19-12-21(29)20-11-17(32)8-9-24(20,2)26(19,30)22(33)13-25(18,3)27(14,23(34)35)36-31-16-6-4-15(28)5-7-16/h4-9,11,14,18-19,21-22,31,33H,10,12-13H2,1-3H3,(H,34,35)/t14-,18+,19+,21+,22+,24+,25+,26+,27+/m1/s1.

What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 521.99 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(4-chloroanilino)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 129233222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).