(4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one

C34H50FNO3 — CID 167509695

About (4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one

(4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one (PubChem CID 167509695) has the molecular formula C34H50FNO3 and a molecular weight of 539.78 g/mol. Its IUPAC name is (4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one.

Molecular Properties

• Compound Name: (4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one
• PubChem CID: 167509695
• Molecular Formula: C34H50FNO3
• Molecular Weight: 539.78 g/mol
• Exact Mass: 539.38
• IUPAC Name: (4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one
• SMILES: CC[C@H](CCC(=O)N1CCc2cc(F)ccc21)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC)[C@]12C
• InChI: InChI=1S/C34H50FNO3/c1-5-21(6-13-32(38)36-17-15-22-18-24(35)8-12-30(22)36)27-10-11-28-26-9-7-23-19-25(37)14-16-33(23,2)29(26)20-31(39-4)34(27,28)3/h8,12,18,21,23,25-29,31,37H,5-7,9-11,13-17,19-20H2,1-4H3/t21-,23-,25-,26+,27-,28+,29+,31+,33+,34-/m1/s1
• InChIKey: HSIUMVJPZUCEQT-OCWWEHTFSA-N
• XLogP: 7.17
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.78
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one?

The IUPAC name of (4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one (CID 167509695) is (4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one.

What is the SMILES notation for (4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one?

The canonical SMILES for (4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one is CC[C@H](CCC(=O)N1CCc2cc(F)ccc21)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC)[C@]12C.

What is the InChIKey of (4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one?

The InChIKey is HSIUMVJPZUCEQT-OCWWEHTFSA-N. The full InChI is InChI=1S/C34H50FNO3/c1-5-21(6-13-32(38)36-17-15-22-18-24(35)8-12-30(22)36)27-10-11-28-26-9-7-23-19-25(37)14-16-33(23,2)29(26)20-31(39-4)34(27,28)3/h8,12,18,21,23,25-29,31,37H,5-7,9-11,13-17,19-20H2,1-4H3/t21-,23-,25-,26+,27-,28+,29+,31+,33+,34-/m1/s1.

What are the key properties of (4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one?

(4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one has a molecular weight of 539.78 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-1-one is sourced from PubChem (CID 167509695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).