[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-2-but-2-ynyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

C29H32F2O5 — CID 69015709

About [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-2-but-2-ynyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-2-but-2-ynyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (PubChem CID 69015709) has the molecular formula C29H32F2O5 and a molecular weight of 498.57 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-2-but-2-ynyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-2-but-2-ynyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• PubChem CID: 69015709
• Molecular Formula: C29H32F2O5
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.22
• IUPAC Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-2-but-2-ynyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• SMILES: CC#CCC1=C[C@@]2(C)C(=CC1=O)[C@@H](F)C[C@H]1[C@@H]3C[C@@H](C)[C@H](OC(=O)c4ccco4)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C29H32F2O5/c1-5-6-8-17-14-28(4)20(13-22(17)32)21(30)12-19-18-11-16(2)25(36-26(34)23-9-7-10-35-23)27(18,3)15-24(33)29(19,28)31/h7,9-10,13-14,16,18-19,21,24-25,33H,8,11-12,15H2,1-4H3/t16-,18+,19+,21+,24+,25+,27+,28+,29+/m1/s1
• InChIKey: LSKVBKHLRYBGLZ-SEGUOYBMSA-N
• XLogP: 5.15
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-2-but-2-ynyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (CID 69015709) is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-2-but-2-ynyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.

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

The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-2-but-2-ynyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is CC#CCC1=C[C@@]2(C)C(=CC1=O)[C@@H](F)C[C@H]1[C@@H]3C[C@@H](C)[C@H](OC(=O)c4ccco4)[C@@]3(C)C[C@H](O)[C@@]12F.

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

The InChIKey is LSKVBKHLRYBGLZ-SEGUOYBMSA-N. The full InChI is InChI=1S/C29H32F2O5/c1-5-6-8-17-14-28(4)20(13-22(17)32)21(30)12-19-18-11-16(2)25(36-26(34)23-9-7-10-35-23)27(18,3)15-24(33)29(19,28)31/h7,9-10,13-14,16,18-19,21,24-25,33H,8,11-12,15H2,1-4H3/t16-,18+,19+,21+,24+,25+,27+,28+,29+/m1/s1.

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

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-2-but-2-ynyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate has a molecular weight of 498.57 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-2-but-2-ynyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is sourced from PubChem (CID 69015709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).