(8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde

C44H56F2O8 — CID 158697096

About (8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde

(8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde (PubChem CID 158697096) has the molecular formula C44H56F2O8 and a molecular weight of 750.92 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde.

Molecular Properties

• Compound Name: (8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde
• PubChem CID: 158697096
• Molecular Formula: C44H56F2O8
• Molecular Weight: 750.92 g/mol
• Exact Mass: 750.39
• IUPAC Name: (8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde
• SMILES: CO/C(O)=C1/[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)/C1=C(\O)C=O
• InChI: InChI=1S/C22H29FO4.C22H27FO4/c1-12-9-16-15-6-5-13-10-14(24)7-8-21(13,3)22(15,23)17(25)11-20(16,2)18(12)19(26)27-4;1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h7-8,10,12,15-17,25-26H,5-6,9,11H2,1-4H3;6-7,9,11-12,15-16,18,26-27H,4-5,8,10H2,1-3H3/b19-18-;19-17-/t12-,15+,16+,17+,20+,21+,22+;12-,15+,16+,18+,20+,21+,22+/m11/s1
• InChIKey: IHBUJVWQFROJTI-FLQFTQMESA-N
• XLogP: 7.63
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.92
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde?

The IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde (CID 158697096) is (8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde.

What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde?

The canonical SMILES for (8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde is CO/C(O)=C1/[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)/C1=C(\O)C=O.

What is the InChIKey of (8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde?

The InChIKey is IHBUJVWQFROJTI-FLQFTQMESA-N. The full InChI is InChI=1S/C22H29FO4.C22H27FO4/c1-12-9-16-15-6-5-13-10-14(24)7-8-21(13,3)22(15,23)17(25)11-20(16,2)18(12)19(26)27-4;1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h7-8,10,12,15-17,25-26H,5-6,9,11H2,1-4H3;6-7,9,11-12,15-16,18,26-27H,4-5,8,10H2,1-3H3/b19-18-;19-17-/t12-,15+,16+,17+,20+,21+,22+;12-,15+,16+,18+,20+,21+,22+/m11/s1.

What are the key properties of (8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde?

(8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde has a molecular weight of 750.92 g/mol, XLogP of 7.63, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,11S,13S,14S,16R,17Z)-9-fluoro-11-hydroxy-17-[hydroxy(methoxy)methylidene]-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2Z)-2-[(8S,9R,10S,11S,13S,14S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde is sourced from PubChem (CID 158697096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).