N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide

C34H45FN2O4 — CID 121371624

IUPACN-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide
SMILESC[C@]12C[C@H](Oc3ccc(NC(=O)CCCCN4CCCCC4)c(F)c3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C34H45FN2O4/c1-34-21-30(33-25-12-9-23(38)19-22(25)8-11-26(33)27(34)13-15-31(34)39)41-24-10-14-29(28(35)20-24)36-32(40)7-3-6-18-37-16-4-2-5-17-37/h9-10,12,14,19-20,26-27,30-31,33,38-39H,2-8,11,13,15-18,21H2,1H3,(H,36,40)/t26-,27-,30-,31-,33+,34-/m0/s1
InChIKeyLROYQPDUPKZTGL-ZUGCSKLHSA-N
MW564.74 g/mol
LogP6.40
Rot. Bonds8

About N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide

N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide (PubChem CID 121371624) has the molecular formula C34H45FN2O4 and a molecular weight of 564.74 g/mol. Its IUPAC name is N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide.

Molecular Properties

Compound NameN-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide
PubChem CID121371624
Molecular FormulaC34H45FN2O4
Molecular Weight564.74 g/mol
Exact Mass564.34
IUPAC NameN-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide
SMILESC[C@]12C[C@H](Oc3ccc(NC(=O)CCCCN4CCCCC4)c(F)c3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C34H45FN2O4/c1-34-21-30(33-25-12-9-23(38)19-22(25)8-11-26(33)27(34)13-15-31(34)39)41-24-10-14-29(28(35)20-24)36-32(40)7-3-6-18-37-16-4-2-5-17-37/h9-10,12,14,19-20,26-27,30-31,33,38-39H,2-8,11,13,15-18,21H2,1H3,(H,36,40)/t26-,27-,30-,31-,33+,34-/m0/s1
InChIKeyLROYQPDUPKZTGL-ZUGCSKLHSA-N
XLogP6.40
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide?
The IUPAC name of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide (CID 121371624) is N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide.
What is the SMILES notation for N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide?
The canonical SMILES for N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide is C[C@]12C[C@H](Oc3ccc(NC(=O)CCCCN4CCCCC4)c(F)c3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide?
The InChIKey is LROYQPDUPKZTGL-ZUGCSKLHSA-N. The full InChI is InChI=1S/C34H45FN2O4/c1-34-21-30(33-25-12-9-23(38)19-22(25)8-11-26(33)27(34)13-15-31(34)39)41-24-10-14-29(28(35)20-24)36-32(40)7-3-6-18-37-16-4-2-5-17-37/h9-10,12,14,19-20,26-27,30-31,33,38-39H,2-8,11,13,15-18,21H2,1H3,(H,36,40)/t26-,27-,30-,31-,33+,34-/m0/s1.
What are the key properties of N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide?
N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide has a molecular weight of 564.74 g/mol, XLogP of 6.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide is sourced from PubChem (CID 121371624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).