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

C49H76F2O8 — CID 163748792

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

(4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 163748792) has the molecular formula C49H76F2O8 and a molecular weight of 831.13 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 163748792
• Molecular Formula: C49H76F2O8
• Molecular Weight: 831.13 g/mol
• Exact Mass: 830.55
• IUPAC Name: (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](O)C(F)=C[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](O)C(F)=C[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C25H39FO4.C24H37FO4/c1-14(5-8-22(29)30-4)16-6-7-17-23-18(9-10-24(16,17)2)25(3)13-19(26)20(27)11-15(25)12-21(23)28;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/h13-18,20-21,23,27-28H,5-12H2,1-4H3;12-17,19-20,22,26-27H,4-11H2,1-3H3,(H,28,29)/t14-,15+,16-,17?,18?,20-,21?,23?,24-,25+;13-,14+,15-,16?,17?,19-,20?,22?,23-,24+/m11/s1
• InChIKey: LOFAFMGKHBERRX-TYCKWMNFSA-N
• XLogP: 9.19
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.13
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 163748792) is (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

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

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

The InChIKey is LOFAFMGKHBERRX-TYCKWMNFSA-N. The full InChI is InChI=1S/C25H39FO4.C24H37FO4/c1-14(5-8-22(29)30-4)16-6-7-17-23-18(9-10-24(16,17)2)25(3)13-19(26)20(27)11-15(25)12-21(23)28;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/h13-18,20-21,23,27-28H,5-12H2,1-4H3;12-17,19-20,22,26-27H,4-11H2,1-3H3,(H,28,29)/t14-,15+,16-,17?,18?,20-,21?,23?,24-,25+;13-,14+,15-,16?,17?,19-,20?,22?,23-,24+/m11/s1.

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

(4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 831.13 g/mol, XLogP of 9.19, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 163748792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).