(4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C51H84F2O9 — CID 163514231

About (4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

(4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 163514231) has the molecular formula C51H84F2O9 and a molecular weight of 879.22 g/mol. Its IUPAC name is (4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: (4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 163514231
• Molecular Formula: C51H84F2O9
• Molecular Weight: 879.22 g/mol
• Exact Mass: 878.61
• IUPAC Name: (4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COCOC1C[C@@H]2C[C@H](O)[C@@H](F)C[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC(=O)OC)C12.C[C@H](CCC(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@H](O)[C@@H](F)C[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C27H45FO5.C24H39FO4/c1-16(6-9-24(30)32-5)18-7-8-19-25-20(10-11-26(18,19)2)27(3)14-21(28)22(29)12-17(27)13-23(25)33-15-31-4;1-13(4-7-21(28)29)15-5-6-16-22-17(8-9-23(15,16)2)24(3)12-18(25)19(26)10-14(24)11-20(22)27/h16-23,25,29H,6-15H2,1-5H3;13-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t16-,17+,18-,19?,20?,21+,22+,23?,25?,26-,27+;13-,14+,15-,16?,17?,18+,19+,20?,22?,23-,24+/m11/s1
• InChIKey: DFHWFPWOSYLDQP-JLILPMFOSA-N
• XLogP: 9.57
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.22
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of (4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 163514231) is (4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for (4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for (4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COCOC1C[C@@H]2C[C@H](O)[C@@H](F)C[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC(=O)OC)C12.C[C@H](CCC(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@H](O)[C@@H](F)C[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is DFHWFPWOSYLDQP-JLILPMFOSA-N. The full InChI is InChI=1S/C27H45FO5.C24H39FO4/c1-16(6-9-24(30)32-5)18-7-8-19-25-20(10-11-26(18,19)2)27(3)14-21(28)22(29)12-17(27)13-23(25)33-15-31-4;1-13(4-7-21(28)29)15-5-6-16-22-17(8-9-23(15,16)2)24(3)12-18(25)19(26)10-14(24)11-20(22)27/h16-23,25,29H,6-15H2,1-5H3;13-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t16-,17+,18-,19?,20?,21+,22+,23?,25?,26-,27+;13-,14+,15-,16?,17?,18+,19+,20?,22?,23-,24+/m11/s1.

What are the key properties of (4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

(4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 879.22 g/mol, XLogP of 9.57, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 163514231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).