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

C26H29FO8 — CID 91864512

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

(6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 91864512) has the molecular formula C26H29FO8 and a molecular weight of 488.51 g/mol. Its IUPAC name is (6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 91864512
• Molecular Formula: C26H29FO8
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.18
• IUPAC Name: (6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-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](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)O
• InChI: InChI=1S/C26H29FO8/c1-13-9-15-16-11-18(29)17-10-14(28)6-7-23(17,2)25(16,27)20(30)12-24(15,3)26(13,22(32)33)35-21(31)19-5-4-8-34-19/h4-8,10,13,15-16,18,20,29-30H,9,11-12H2,1-3H3,(H,32,33)/t13-,15+,16+,18-,20+,23+,24+,25+,26+/m1/s1
• InChIKey: MJNRMZRKFQPTPV-BVHDBVMDSA-N
• XLogP: 2.85
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 91864512) is (6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-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 (6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-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](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)O.

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

The InChIKey is MJNRMZRKFQPTPV-BVHDBVMDSA-N. The full InChI is InChI=1S/C26H29FO8/c1-13-9-15-16-11-18(29)17-10-14(28)6-7-23(17,2)25(16,27)20(30)12-24(15,3)26(13,22(32)33)35-21(31)19-5-4-8-34-19/h4-8,10,13,15-16,18,20,29-30H,9,11-12H2,1-3H3,(H,32,33)/t13-,15+,16+,18-,20+,23+,24+,25+,26+/m1/s1.

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

(6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-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 488.51 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-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 91864512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).