[2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate

C33H43FO7 — CID 69118822

About [2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate

[2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 69118822) has the molecular formula C33H43FO7 and a molecular weight of 570.70 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate
• PubChem CID: 69118822
• Molecular Formula: C33H43FO7
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.30
• IUPAC Name: [2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate
• SMILES: CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(OC(=O)C1CC1)C(=O)COC(=O)C1CCCCC1
• InChI: InChI=1S/C33H43FO7/c1-19-15-25-24-12-11-22-16-23(35)13-14-30(22,2)32(24,34)26(36)17-31(25,3)33(19,41-29(39)21-9-10-21)27(37)18-40-28(38)20-7-5-4-6-8-20/h13-14,16,19-21,24-26,36H,4-12,15,17-18H2,1-3H3/t19?,24-,25-,26?,30-,31-,32-,33-/m0/s1
• InChIKey: JPTKVJWWVFLEJL-UFPZWADLSA-N
• XLogP: 4.99
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate?

The IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate (CID 69118822) is [2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate.

What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate?

The canonical SMILES for [2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate is CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(OC(=O)C1CC1)C(=O)COC(=O)C1CCCCC1.

What is the InChIKey of [2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate?

The InChIKey is JPTKVJWWVFLEJL-UFPZWADLSA-N. The full InChI is InChI=1S/C33H43FO7/c1-19-15-25-24-12-11-22-16-23(35)13-14-30(22,2)32(24,34)26(36)17-31(25,3)33(19,41-29(39)21-9-10-21)27(37)18-40-28(38)20-7-5-4-6-8-20/h13-14,16,19-21,24-26,36H,4-12,15,17-18H2,1-3H3/t19?,24-,25-,26?,30-,31-,32-,33-/m0/s1.

What are the key properties of [2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate?

[2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 570.70 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 69118822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).