[2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate

C27H38F2O5 — CID 172641621

About [2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate

[2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate (PubChem CID 172641621) has the molecular formula C27H38F2O5 and a molecular weight of 480.59 g/mol. Its IUPAC name is [2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate.

Molecular Properties

• Compound Name: [2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
• PubChem CID: 172641621
• Molecular Formula: C27H38F2O5
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.27
• IUPAC Name: [2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
• SMILES: CCCCC(=O)OCC(=O)[C@H]1[C@H](C)CC2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C27H38F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h11,15,17-18,20,22,24,32H,5-10,12-14H2,1-4H3/t15-,17?,18+,20+,22+,24-,25+,26+,27+/m1/s1
• InChIKey: MPXOYYMAGVOHGK-JRSLYCFMSA-N
• XLogP: 4.69
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate?

The IUPAC name of [2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate (CID 172641621) is [2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate.

What is the SMILES notation for [2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate?

The canonical SMILES for [2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate is CCCCC(=O)OCC(=O)[C@H]1[C@H](C)CC2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of [2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate?

The InChIKey is MPXOYYMAGVOHGK-JRSLYCFMSA-N. The full InChI is InChI=1S/C27H38F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h11,15,17-18,20,22,24,32H,5-10,12-14H2,1-4H3/t15-,17?,18+,20+,22+,24-,25+,26+,27+/m1/s1.

What are the key properties of [2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate?

[2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate has a molecular weight of 480.59 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate is sourced from PubChem (CID 172641621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).