(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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

C30H39FO7 — CID 143461974

About (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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 143461974) has the molecular formula C30H39FO7 and a molecular weight of 530.63 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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: 143461974
• Molecular Formula: C30H39FO7
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.27
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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)O[C@@H]1C[C@@H]2CC[C@H]1C2)C(=O)O
• InChI: InChI=1S/C30H39FO7/c1-15-9-22-21-10-16(2)30(25(34)35,38-26(36)37-23-12-17-5-6-18(23)11-17)28(21,4)14-24(33)29(22,31)27(3)8-7-19(32)13-20(15)27/h7-8,13,15-18,21-24,33H,5-6,9-12,14H2,1-4H3,(H,34,35)/t15-,16+,17+,18-,21-,22-,23+,24-,27-,28-,29-,30-/m0/s1
• InChIKey: XRXLVPJBUHQPLZ-FOKFJYADSA-N
• XLogP: 5.01
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	5.01
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-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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 143461974) is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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)O[C@@H]1C[C@@H]2CC[C@H]1C2)C(=O)O.

What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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 XRXLVPJBUHQPLZ-FOKFJYADSA-N. The full InChI is InChI=1S/C30H39FO7/c1-15-9-22-21-10-16(2)30(25(34)35,38-26(36)37-23-12-17-5-6-18(23)11-17)28(21,4)14-24(33)29(22,31)27(3)8-7-19(32)13-20(15)27/h7-8,13,15-18,21-24,33H,5-6,9-12,14H2,1-4H3,(H,34,35)/t15-,16+,17+,18-,21-,22-,23+,24-,27-,28-,29-,30-/m0/s1.

What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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 530.63 g/mol, XLogP of 5.01, 3 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-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-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 143461974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).