2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid

C27H39F2O9PS — CID 130293901

About 2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid (PubChem CID 130293901) has the molecular formula C27H39F2O9PS and a molecular weight of 608.64 g/mol. Its IUPAC name is 2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid
• PubChem CID: 130293901
• Molecular Formula: C27H39F2O9PS
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.20
• IUPAC Name: 2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic 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)[C@@]1(O)C(=O)SCCOCCOCCP(=O)(O)O
• InChI: InChI=1S/C27H39F2O9PS/c1-16-12-18-19-14-21(28)20-13-17(30)4-5-24(20,2)26(19,29)22(31)15-25(18,3)27(16,33)23(32)40-11-9-38-7-6-37-8-10-39(34,35)36/h4-5,13,16,18-19,21-22,31,33H,6-12,14-15H2,1-3H3,(H2,34,35,36)/t16-,18+,19+,21+,22+,24+,25+,26+,27+/m1/s1
• InChIKey: JSNLQEVTILZGHC-LXFQVNARSA-N
• XLogP: 2.75
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid?

The IUPAC name of 2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid (CID 130293901) is 2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid.

What is the SMILES notation for 2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid?

The canonical SMILES for 2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic 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)[C@@]1(O)C(=O)SCCOCCOCCP(=O)(O)O.

What is the InChIKey of 2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid?

The InChIKey is JSNLQEVTILZGHC-LXFQVNARSA-N. The full InChI is InChI=1S/C27H39F2O9PS/c1-16-12-18-19-14-21(28)20-13-17(30)4-5-24(20,2)26(19,29)22(31)15-25(18,3)27(16,33)23(32)40-11-9-38-7-6-37-8-10-39(34,35)36/h4-5,13,16,18-19,21-22,31,33H,6-12,14-15H2,1-3H3,(H2,34,35,36)/t16-,18+,19+,21+,22+,24+,25+,26+,27+/m1/s1.

What are the key properties of 2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid?

2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid has a molecular weight of 608.64 g/mol, XLogP of 2.75, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 130293901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).