6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C41H52FNO3 — CID 158770601

IUPAC6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESC[C@]12CCC(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCCCc3ccc(-c4[nH]c5cc(F)cc6c5c4CCCC6=O)cc3)CC[C@@H]12
InChIInChI=1S/C41H52FNO3/c1-40-19-17-29(44)22-27(40)13-14-30-33-15-16-37(41(33,2)20-18-34(30)40)46-21-4-3-6-25-9-11-26(12-10-25)39-31-7-5-8-36(45)32-23-28(42)24-35(43-39)38(31)32/h9-12,23-24,27,29-30,33-34,37,43-44H,3-8,13-22H2,1-2H3/t27-,29?,30-,33-,34-,37-,40-,41-/m0/s1
InChIKeyVBBIZWGRHXMBBV-MQTFQKHISA-N
MW625.87 g/mol
LogP9.60
Rot. Bonds7

About 6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 158770601) has the molecular formula C41H52FNO3 and a molecular weight of 625.87 g/mol. Its IUPAC name is 6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID158770601
Molecular FormulaC41H52FNO3
Molecular Weight625.87 g/mol
Exact Mass625.39
IUPAC Name6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESC[C@]12CCC(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCCCc3ccc(-c4[nH]c5cc(F)cc6c5c4CCCC6=O)cc3)CC[C@@H]12
InChIInChI=1S/C41H52FNO3/c1-40-19-17-29(44)22-27(40)13-14-30-33-15-16-37(41(33,2)20-18-34(30)40)46-21-4-3-6-25-9-11-26(12-10-25)39-31-7-5-8-36(45)32-23-28(42)24-35(43-39)38(31)32/h9-12,23-24,27,29-30,33-34,37,43-44H,3-8,13-22H2,1-2H3/t27-,29?,30-,33-,34-,37-,40-,41-/m0/s1
InChIKeyVBBIZWGRHXMBBV-MQTFQKHISA-N
XLogP9.60
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.87
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 158770601) is 6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is C[C@]12CCC(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCCCc3ccc(-c4[nH]c5cc(F)cc6c5c4CCCC6=O)cc3)CC[C@@H]12.
What is the InChIKey of 6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is VBBIZWGRHXMBBV-MQTFQKHISA-N. The full InChI is InChI=1S/C41H52FNO3/c1-40-19-17-29(44)22-27(40)13-14-30-33-15-16-37(41(33,2)20-18-34(30)40)46-21-4-3-6-25-9-11-26(12-10-25)39-31-7-5-8-36(45)32-23-28(42)24-35(43-39)38(31)32/h9-12,23-24,27,29-30,33-34,37,43-44H,3-8,13-22H2,1-2H3/t27-,29?,30-,33-,34-,37-,40-,41-/m0/s1.
What are the key properties of 6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 625.87 g/mol, XLogP of 9.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 158770601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).