2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid

C26H46FNO12P2S — CID 134253504

About 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid

2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid (PubChem CID 134253504) has the molecular formula C26H46FNO12P2S and a molecular weight of 677.66 g/mol. Its IUPAC name is 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
• PubChem CID: 134253504
• Molecular Formula: C26H46FNO12P2S
• Molecular Weight: 677.66 g/mol
• Exact Mass: 677.22
• IUPAC Name: 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
• SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(OP(=O)(O)O)CC1CC3(F)OP(=O)(O)O
• InChI: InChI=1S/C26H46FNO12P2S/c1-16(4-7-22(29)28-12-13-43(36,37)38)19-5-6-20-23-21(9-11-25(19,20)3)24(2)10-8-18(39-41(30,31)32)14-17(24)15-26(23,27)40-42(33,34)35/h16-21,23H,4-15H2,1-3H3,(H,28,29)(H2,30,31,32)(H2,33,34,35)(H,36,37,38)
• InChIKey: APSJOPGLNKVSKY-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 216.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.66
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid?

The IUPAC name of 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid (CID 134253504) is 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid?

The canonical SMILES for 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid is CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(OP(=O)(O)O)CC1CC3(F)OP(=O)(O)O.

What is the InChIKey of 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid?

The InChIKey is APSJOPGLNKVSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46FNO12P2S/c1-16(4-7-22(29)28-12-13-43(36,37)38)19-5-6-20-23-21(9-11-25(19,20)3)24(2)10-8-18(39-41(30,31)32)14-17(24)15-26(23,27)40-42(33,34)35/h16-21,23H,4-15H2,1-3H3,(H,28,29)(H2,30,31,32)(H2,33,34,35)(H,36,37,38).

What are the key properties of 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid?

2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid has a molecular weight of 677.66 g/mol, XLogP of 3.93, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid is sourced from PubChem (CID 134253504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).