(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentanecarbonyloxy)-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

C27H34F2O6 — CID 70000432

About (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentanecarbonyloxy)-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-(cyclopentanecarbonyloxy)-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 70000432) has the molecular formula C27H34F2O6 and a molecular weight of 492.56 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentanecarbonyloxy)-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-(cyclopentanecarbonyloxy)-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: 70000432
• Molecular Formula: C27H34F2O6
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.23
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentanecarbonyloxy)-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(OC(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C27H34F2O6/c1-14-10-17-18-12-20(28)19-11-16(30)8-9-24(19,2)26(18,29)21(31)13-25(17,3)27(14,23(33)34)35-22(32)15-6-4-5-7-15/h8-9,11,14-15,17-18,20-21,31H,4-7,10,12-13H2,1-3H3,(H,33,34)/t14-,17+,18+,20+,21+,24+,25+,26+,27+/m1/s1
• InChIKey: ROQBDIQUBLSXNF-OOSGJXQGSA-N
• XLogP: 4.11
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentanecarbonyloxy)-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-(cyclopentanecarbonyloxy)-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 70000432) is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentanecarbonyloxy)-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-(cyclopentanecarbonyloxy)-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-(cyclopentanecarbonyloxy)-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(OC(=O)C1CCCC1)C(=O)O.

What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentanecarbonyloxy)-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 ROQBDIQUBLSXNF-OOSGJXQGSA-N. The full InChI is InChI=1S/C27H34F2O6/c1-14-10-17-18-12-20(28)19-11-16(30)8-9-24(19,2)26(18,29)21(31)13-25(17,3)27(14,23(33)34)35-22(32)15-6-4-5-7-15/h8-9,11,14-15,17-18,20-21,31H,4-7,10,12-13H2,1-3H3,(H,33,34)/t14-,17+,18+,20+,21+,24+,25+,26+,27+/m1/s1.

What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentanecarbonyloxy)-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-(cyclopentanecarbonyloxy)-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 492.56 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 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-(cyclopentanecarbonyloxy)-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 70000432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).