(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C20H27FO5 — CID 59526504

About (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 59526504) has the molecular formula C20H27FO5 and a molecular weight of 366.43 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 59526504
• Molecular Formula: C20H27FO5
• Molecular Weight: 366.43 g/mol
• Exact Mass: 366.18
• IUPAC Name: (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C20H27FO5/c1-17-7-5-12(22)9-11(17)3-4-14-13-6-8-19(26,16(24)25)18(13,2)10-15(23)20(14,17)21/h9,13-15,23,26H,3-8,10H2,1-2H3,(H,24,25)/t13-,14-,15-,17-,18-,19-,20-/m0/s1
• InChIKey: UMBFBAUZCQDTKX-VJLCOJPHSA-N
• XLogP: 2.40
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.43
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 59526504) is (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is UMBFBAUZCQDTKX-VJLCOJPHSA-N. The full InChI is InChI=1S/C20H27FO5/c1-17-7-5-12(22)9-11(17)3-4-14-13-6-8-19(26,16(24)25)18(13,2)10-15(23)20(14,17)21/h9,13-15,23,26H,3-8,10H2,1-2H3,(H,24,25)/t13-,14-,15-,17-,18-,19-,20-/m0/s1.

What are the key properties of (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 366.43 g/mol, XLogP of 2.40, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 59526504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).