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

C57H95F3O8 — CID 160774786

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

(4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]-2-fluoro-2-methylpentanoic acid;methyl (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluoropentanoate (PubChem CID 160774786) has the molecular formula C57H95F3O8 and a molecular weight of 965.37 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]-2-fluoro-2-methylpentanoic acid;methyl (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluoropentanoate.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]-2-fluoro-2-methylpentanoic acid;methyl (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluoropentanoate
• PubChem CID: 160774786
• Molecular Formula: C57H95F3O8
• Molecular Weight: 965.37 g/mol
• Exact Mass: 964.70
• IUPAC Name: (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]-2-fluoro-2-methylpentanoic acid;methyl (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluoropentanoate
• SMILES: CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CC(C)(F)C(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CC(F)(F)C(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)C[C@@H]12
• InChI: InChI=1S/C30H50F2O4.C27H45FO4/c1-8-20-24-15-18(2)11-13-29(24,5)23-12-14-28(4)21(19(3)16-30(31,32)27(33)35-7)9-10-22(28)25(23)26(20)36-17-34-6;1-6-17-21-13-16(29)9-11-26(21,4)20-10-12-25(3)18(7-8-19(25)22(20)23(17)30)15(2)14-27(5,28)24(31)32/h18-26H,8-17H2,1-7H3;15-23,29-30H,6-14H2,1-5H3,(H,31,32)/t18-,19-,20-,21-,22?,23?,24+,25?,26?,28-,29-;15-,16-,17-,18-,19?,20?,21+,22?,23?,25-,26-,27?/m11/s1
• InChIKey: RZULZHPQUMUVLU-PPZIZXQRSA-N
• XLogP: 12.80
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.37
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]-2-fluoro-2-methylpentanoic acid;methyl (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluoropentanoate?

The IUPAC name of (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]-2-fluoro-2-methylpentanoic acid;methyl (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluoropentanoate (CID 160774786) is (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]-2-fluoro-2-methylpentanoic acid;methyl (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluoropentanoate.

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

The canonical SMILES for (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]-2-fluoro-2-methylpentanoic acid;methyl (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluoropentanoate is CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CC(C)(F)C(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CC(F)(F)C(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.

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

The InChIKey is RZULZHPQUMUVLU-PPZIZXQRSA-N. The full InChI is InChI=1S/C30H50F2O4.C27H45FO4/c1-8-20-24-15-18(2)11-13-29(24,5)23-12-14-28(4)21(19(3)16-30(31,32)27(33)35-7)9-10-22(28)25(23)26(20)36-17-34-6;1-6-17-21-13-16(29)9-11-26(21,4)20-10-12-25(3)18(7-8-19(25)22(20)23(17)30)15(2)14-27(5,28)24(31)32/h18-26H,8-17H2,1-7H3;15-23,29-30H,6-14H2,1-5H3,(H,31,32)/t18-,19-,20-,21-,22?,23?,24+,25?,26?,28-,29-;15-,16-,17-,18-,19?,20?,21+,22?,23?,25-,26-,27?/m11/s1.

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

(4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]-2-fluoro-2-methylpentanoic acid;methyl (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluoropentanoate has a molecular weight of 965.37 g/mol, XLogP of 12.80, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-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]-2-fluoro-2-methylpentanoic acid;methyl (4R)-4-[(3R,5S,6R,7R,10S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluoropentanoate is sourced from PubChem (CID 160774786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).