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

C50H74F2O8 — CID 163654054

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

methyl (4R)-4-[(3S,5R,7R,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;methyl (4R)-4-[(5R,10S,13R,17R)-2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 163654054) has the molecular formula C50H74F2O8 and a molecular weight of 841.13 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5R,7R,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;methyl (4R)-4-[(5R,10S,13R,17R)-2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3S,5R,7R,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;methyl (4R)-4-[(5R,10S,13R,17R)-2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 163654054
• Molecular Formula: C50H74F2O8
• Molecular Weight: 841.13 g/mol
• Exact Mass: 840.54
• IUPAC Name: methyl (4R)-4-[(3S,5R,7R,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;methyl (4R)-4-[(5R,10S,13R,17R)-2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(=O)C[C@@H]4CC(=O)C(F)=C[C@]4(C)C3CC[C@@]21C.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
• InChI: InChI=1S/C25H39FO4.C25H35FO4/c2*1-14(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/h13-18,20-21,23,27-28H,5-12H2,1-4H3;13-18,23H,5-12H2,1-4H3/t14-,15+,16-,17?,18?,20+,21?,23?,24-,25+;14-,15+,16-,17?,18?,23?,24-,25+/m11/s1
• InChIKey: IORBHYIXAJPFRH-GQHOGPFXSA-N
• XLogP: 9.70
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.13
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (4R)-4-[(3S,5R,7R,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;methyl (4R)-4-[(5R,10S,13R,17R)-2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 163654054) is methyl (4R)-4-[(3S,5R,7R,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;methyl (4R)-4-[(5R,10S,13R,17R)-2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

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

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

The InChIKey is IORBHYIXAJPFRH-GQHOGPFXSA-N. The full InChI is InChI=1S/C25H39FO4.C25H35FO4/c2*1-14(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/h13-18,20-21,23,27-28H,5-12H2,1-4H3;13-18,23H,5-12H2,1-4H3/t14-,15+,16-,17?,18?,20+,21?,23?,24-,25+;14-,15+,16-,17?,18?,23?,24-,25+/m11/s1.

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

methyl (4R)-4-[(3S,5R,7R,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;methyl (4R)-4-[(5R,10S,13R,17R)-2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 841.13 g/mol, XLogP of 9.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3S,5R,7R,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;methyl (4R)-4-[(5R,10S,13R,17R)-2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 163654054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).