N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide

C35H54FNO3 — CID 42619115

IUPACN-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
SMILESC=C1[C@H](O)CC2C3C(CC[C@]12C)c1ccc(O)cc1[C@H](F)C3CCCCCCCCCCC(=O)N(C)CCCC
InChIInChI=1S/C35H54FNO3/c1-5-6-21-37(4)32(40)16-14-12-10-8-7-9-11-13-15-28-33-27(26-18-17-25(38)22-29(26)34(28)36)19-20-35(3)24(2)31(39)23-30(33)35/h17-18,22,27-28,30-31,33-34,38-39H,2,5-16,19-21,23H2,1,3-4H3/t27?,28?,30?,31-,33?,34-,35-/m1/s1
InChIKeyFRPAKFXYMOMIRZ-FAGZWRDWSA-N
MW555.82 g/mol
LogP8.63
Rot. Bonds14

About N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide

N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide (PubChem CID 42619115) has the molecular formula C35H54FNO3 and a molecular weight of 555.82 g/mol. Its IUPAC name is N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide.

Molecular Properties

Compound NameN-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
PubChem CID42619115
Molecular FormulaC35H54FNO3
Molecular Weight555.82 g/mol
Exact Mass555.41
IUPAC NameN-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
SMILESC=C1[C@H](O)CC2C3C(CC[C@]12C)c1ccc(O)cc1[C@H](F)C3CCCCCCCCCCC(=O)N(C)CCCC
InChIInChI=1S/C35H54FNO3/c1-5-6-21-37(4)32(40)16-14-12-10-8-7-9-11-13-15-28-33-27(26-18-17-25(38)22-29(26)34(28)36)19-20-35(3)24(2)31(39)23-30(33)35/h17-18,22,27-28,30-31,33-34,38-39H,2,5-16,19-21,23H2,1,3-4H3/t27?,28?,30?,31-,33?,34-,35-/m1/s1
InChIKeyFRPAKFXYMOMIRZ-FAGZWRDWSA-N
XLogP8.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.82
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
The IUPAC name of N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide (CID 42619115) is N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide.
What is the SMILES notation for N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
The canonical SMILES for N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide is C=C1[C@H](O)CC2C3C(CC[C@]12C)c1ccc(O)cc1[C@H](F)C3CCCCCCCCCCC(=O)N(C)CCCC.
What is the InChIKey of N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
The InChIKey is FRPAKFXYMOMIRZ-FAGZWRDWSA-N. The full InChI is InChI=1S/C35H54FNO3/c1-5-6-21-37(4)32(40)16-14-12-10-8-7-9-11-13-15-28-33-27(26-18-17-25(38)22-29(26)34(28)36)19-20-35(3)24(2)31(39)23-30(33)35/h17-18,22,27-28,30-31,33-34,38-39H,2,5-16,19-21,23H2,1,3-4H3/t27?,28?,30?,31-,33?,34-,35-/m1/s1.
What are the key properties of N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide?
N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide has a molecular weight of 555.82 g/mol, XLogP of 8.63, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-11-[(6R,13S,16R)-6-fluoro-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-N-methylundecanamide is sourced from PubChem (CID 42619115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).