4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate

C144H349F4NO40P6S — CID 161403105

About 4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate

4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate (PubChem CID 161403105) has the molecular formula C144H349F4NO40P6S and a molecular weight of 3029.25 g/mol. Its IUPAC name is 4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate.

Molecular Properties

• Compound Name: 4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate
• PubChem CID: 161403105
• Molecular Formula: C144H349F4NO40P6S
• Molecular Weight: 3029.25 g/mol
• Exact Mass: 3027.34
• IUPAC Name: 4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(CCC(=O)NCCS(=O)(=O)OCOP(=O)(O)O)C1CCC2C3C(CCC12C)C1(C)CCC(OP(=O)(O)O)CC1CC3(F)OP(=O)(O)O.CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(F)OP(=O)(O)O.CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(OP(=O)(O)O)CC1CC3(O)F.CC(CCC(=O)O)C1CCC2C3C(CC(OP(=O)(O)O)C12C)C1(C)CCC(O)CC1CC3(O)F
• InChI: InChI=1S/C27H49FNO16P3S.3C24H40FO8P.45CH4/c1-17(4-7-23(30)29-12-13-49(40,41)43-16-42-46(31,32)33)20-5-6-21-24-22(9-11-26(20,21)3)25(2)10-8-19(44-47(34,35)36)14-18(25)15-27(24,28)45-48(37,38)39;1-13(4-7-20(27)28)16-5-6-17-21-18(11-19(26)23(16,17)3)22(2)9-8-15(33-34(30,31)32)10-14(22)12-24(21,25)29;1-13(4-7-20(27)28)16-5-6-17-21-18(11-19(23(16,17)3)33-34(30,31)32)22(2)9-8-15(26)10-14(22)12-24(21,25)29;1-13(4-7-20(28)29)16-5-6-17-21-18(11-19(27)23(16,17)3)22(2)9-8-15(26)10-14(22)12-24(21,25)33-34(30,31)32;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h17-22,24H,4-16H2,1-3H3,(H,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39);2*13-19,21,26,29H,4-12H2,1-3H3,(H,27,28)(H2,30,31,32);13-19,21,26-27H,4-12H2,1-3H3,(H,28,29)(H2,30,31,32);45*1H4
• InChIKey: VUMLAWUDMNGCCR-UHFFFAOYSA-N
• XLogP: 43.67
• TPSA: 706.31 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3029.25
LogP ≤ 5	43.67
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate?

The IUPAC name of 4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate (CID 161403105) is 4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate.

What is the SMILES notation for 4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate?

The canonical SMILES for 4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(CCC(=O)NCCS(=O)(=O)OCOP(=O)(O)O)C1CCC2C3C(CCC12C)C1(C)CCC(OP(=O)(O)O)CC1CC3(F)OP(=O)(O)O.CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(F)OP(=O)(O)O.CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(OP(=O)(O)O)CC1CC3(O)F.CC(CCC(=O)O)C1CCC2C3C(CC(OP(=O)(O)O)C12C)C1(C)CCC(O)CC1CC3(O)F.

What is the InChIKey of 4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate?

The InChIKey is VUMLAWUDMNGCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49FNO16P3S.3C24H40FO8P.45CH4/c1-17(4-7-23(30)29-12-13-49(40,41)43-16-42-46(31,32)33)20-5-6-21-24-22(9-11-26(20,21)3)25(2)10-8-19(44-47(34,35)36)14-18(25)15-27(24,28)45-48(37,38)39;1-13(4-7-20(27)28)16-5-6-17-21-18(11-19(26)23(16,17)3)22(2)9-8-15(33-34(30,31)32)10-14(22)12-24(21,25)29;1-13(4-7-20(27)28)16-5-6-17-21-18(11-19(23(16,17)3)33-34(30,31)32)22(2)9-8-15(26)10-14(22)12-24(21,25)29;1-13(4-7-20(28)29)16-5-6-17-21-18(11-19(27)23(16,17)3)22(2)9-8-15(26)10-14(22)12-24(21,25)33-34(30,31)32;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h17-22,24H,4-16H2,1-3H3,(H,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39);2*13-19,21,26,29H,4-12H2,1-3H3,(H,27,28)(H2,30,31,32);13-19,21,26-27H,4-12H2,1-3H3,(H,28,29)(H2,30,31,32);45*1H4.

What are the key properties of 4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate?

4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate has a molecular weight of 3029.25 g/mol, XLogP of 43.67, 33 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 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]ethanesulfonate is sourced from PubChem (CID 161403105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).