2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide

C35H52FNO3 — CID 169088702

IUPAC2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide
SMILESC[C@H](CCN(CCO)C(=O)c1ccccc1F)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C35H52FNO3/c1-23(16-20-37(21-22-38)31(40)24-9-7-8-10-28(24)36)25-13-18-35(6)27-11-12-29-32(2,3)30(39)15-17-33(29,4)26(27)14-19-34(25,35)5/h7-10,23,25,29-30,38-39H,11-22H2,1-6H3/t23-,25-,29+,30+,33-,34-,35+/m1/s1
InChIKeyWZEGUZXTMYQWJF-QZQPGUHFSA-N
MW553.80 g/mol
LogP7.40
Rot. Bonds7

About 2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide

2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide (PubChem CID 169088702) has the molecular formula C35H52FNO3 and a molecular weight of 553.80 g/mol. Its IUPAC name is 2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide
PubChem CID169088702
Molecular FormulaC35H52FNO3
Molecular Weight553.80 g/mol
Exact Mass553.39
IUPAC Name2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide
SMILESC[C@H](CCN(CCO)C(=O)c1ccccc1F)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C35H52FNO3/c1-23(16-20-37(21-22-38)31(40)24-9-7-8-10-28(24)36)25-13-18-35(6)27-11-12-29-32(2,3)30(39)15-17-33(29,4)26(27)14-19-34(25,35)5/h7-10,23,25,29-30,38-39H,11-22H2,1-6H3/t23-,25-,29+,30+,33-,34-,35+/m1/s1
InChIKeyWZEGUZXTMYQWJF-QZQPGUHFSA-N
XLogP7.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.80
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide?
The IUPAC name of 2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide (CID 169088702) is 2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide.
What is the SMILES notation for 2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide?
The canonical SMILES for 2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide is C[C@H](CCN(CCO)C(=O)c1ccccc1F)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of 2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide?
The InChIKey is WZEGUZXTMYQWJF-QZQPGUHFSA-N. The full InChI is InChI=1S/C35H52FNO3/c1-23(16-20-37(21-22-38)31(40)24-9-7-8-10-28(24)36)25-13-18-35(6)27-11-12-29-32(2,3)30(39)15-17-33(29,4)26(27)14-19-34(25,35)5/h7-10,23,25,29-30,38-39H,11-22H2,1-6H3/t23-,25-,29+,30+,33-,34-,35+/m1/s1.
What are the key properties of 2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide?
2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide has a molecular weight of 553.80 g/mol, XLogP of 7.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-hydroxyethyl)-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]benzamide is sourced from PubChem (CID 169088702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).