(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C29H39FO7 — CID 143461995

About (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-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-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 143461995) has the molecular formula C29H39FO7 and a molecular weight of 518.62 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-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-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 143461995
• Molecular Formula: C29H39FO7
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.27
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-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](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)OCC1CCCC1)C(=O)O
• InChI: InChI=1S/C29H39FO7/c1-16-11-22-21-12-17(2)29(24(33)34,37-25(35)36-15-18-7-5-6-8-18)27(21,4)14-23(32)28(22,30)26(3)10-9-19(31)13-20(16)26/h9-10,13,16-18,21-23,32H,5-8,11-12,14-15H2,1-4H3,(H,33,34)/t16-,17+,21-,22-,23-,26-,27-,28-,29-/m0/s1
• InChIKey: ZALHQZXBDSMMEH-ODOCMLIVSA-N
• XLogP: 5.02
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-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-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 143461995) is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-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-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-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-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-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](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)OCC1CCCC1)C(=O)O.

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

The InChIKey is ZALHQZXBDSMMEH-ODOCMLIVSA-N. The full InChI is InChI=1S/C29H39FO7/c1-16-11-22-21-12-17(2)29(24(33)34,37-25(35)36-15-18-7-5-6-8-18)27(21,4)14-23(32)28(22,30)26(3)10-9-19(31)13-20(16)26/h9-10,13,16-18,21-23,32H,5-8,11-12,14-15H2,1-4H3,(H,33,34)/t16-,17+,21-,22-,23-,26-,27-,28-,29-/m0/s1.

What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-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-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 518.62 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 143461995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).