methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate

C32H55FO4 — CID 161416776

About methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate

methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate (PubChem CID 161416776) has the molecular formula C32H55FO4 and a molecular weight of 522.79 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate
• PubChem CID: 161416776
• Molecular Formula: C32H55FO4
• Molecular Weight: 522.79 g/mol
• Exact Mass: 522.41
• IUPAC Name: methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate
• SMILES: CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CC(CF)C(=O)OC)[C@@]3(C)[C@@H](C)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12
• InChI: InChI=1S/C32H55FO4/c1-9-23-26-14-19(2)12-13-31(26,5)27-16-21(4)32(6)24(20(3)15-22(17-33)30(34)36-8)10-11-25(32)28(27)29(23)37-18-35-7/h19-29H,9-18H2,1-8H3/t19-,20-,21+,22?,23-,24-,25?,26+,27?,28?,29?,31+,32-/m1/s1
• InChIKey: RHMSYQFEEPPOPI-RYODDGSLSA-N
• XLogP: 7.55
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.79
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate?

The IUPAC name of methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate (CID 161416776) is methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate.

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

The canonical SMILES for methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate is CC[C@H]1C(OCOC)C2C3CC[C@H]([C@H](C)CC(CF)C(=O)OC)[C@@]3(C)[C@@H](C)CC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.

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

The InChIKey is RHMSYQFEEPPOPI-RYODDGSLSA-N. The full InChI is InChI=1S/C32H55FO4/c1-9-23-26-14-19(2)12-13-31(26,5)27-16-21(4)32(6)24(20(3)15-22(17-33)30(34)36-8)10-11-25(32)28(27)29(23)37-18-35-7/h19-29H,9-18H2,1-8H3/t19-,20-,21+,22?,23-,24-,25?,26+,27?,28?,29?,31+,32-/m1/s1.

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

methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate has a molecular weight of 522.79 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-7-(methoxymethoxy)-3,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(fluoromethyl)pentanoate is sourced from PubChem (CID 161416776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).