(6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C33H42F2O7 — CID 143257784

About (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 143257784) has the molecular formula C33H42F2O7 and a molecular weight of 588.69 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 143257784
• Molecular Formula: C33H42F2O7
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.29
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-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)C1(OC(=O)OC1C[C@H]2CC[C@]3(C)C(C)(C)C123)C(=O)O
• InChI: InChI=1S/C33H42F2O7/c1-16-11-19-20-14-22(34)21-13-18(36)8-9-28(21,4)32(20,35)23(37)15-29(19,5)33(16,25(38)39)42-26(40)41-24-12-17-7-10-30(6)27(2,3)31(17,24)30/h8-9,13,16-17,19-20,22-24,37H,7,10-12,14-15H2,1-6H3,(H,38,39)/t16-,17-,19+,20+,22+,23+,24?,28+,29+,30-,31?,32+,33?/m1/s1
• InChIKey: RMQFQVCOZJKBFJ-GDUVNRFOSA-N
• XLogP: 5.74
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	5.74
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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 143257784) is (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-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)C1(OC(=O)OC1C[C@H]2CC[C@]3(C)C(C)(C)C123)C(=O)O.

What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is RMQFQVCOZJKBFJ-GDUVNRFOSA-N. The full InChI is InChI=1S/C33H42F2O7/c1-16-11-19-20-14-22(34)21-13-18(36)8-9-28(21,4)32(20,35)23(37)15-29(19,5)33(16,25(38)39)42-26(40)41-24-12-17-7-10-30(6)27(2,3)31(17,24)30/h8-9,13,16-17,19-20,22-24,37H,7,10-12,14-15H2,1-6H3,(H,38,39)/t16-,17-,19+,20+,22+,23+,24?,28+,29+,30-,31?,32+,33?/m1/s1.

What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

(6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 588.69 g/mol, XLogP of 5.74, 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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(3R,6R,8S)-2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl]oxycarbonyloxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 143257784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).