14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide

C33H57NO4 — CID 70126302

About 14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide

14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide (PubChem CID 70126302) has the molecular formula C33H57NO4 and a molecular weight of 531.82 g/mol. Its IUPAC name is 14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide.

Molecular Properties

• Compound Name: 14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide
• PubChem CID: 70126302
• Molecular Formula: C33H57NO4
• Molecular Weight: 531.82 g/mol
• Exact Mass: 531.43
• IUPAC Name: 14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide
• SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](OCCCCCCCCCCCCCC(N)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12
• InChI: InChI=1S/C33H57NO4/c1-32-20-19-25(35)22-24(32)15-16-26-27-17-18-29(36)33(27,2)23-28(31(26)32)38-21-13-11-9-7-5-3-4-6-8-10-12-14-30(34)37/h24,26-29,31,36H,3-23H2,1-2H3,(H2,34,37)/t24-,26-,27-,28-,29-,31+,32-,33-/m0/s1
• InChIKey: WSHGTBKHQBAKIY-ZTGWXCRFSA-N
• XLogP: 7.12
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.82
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide?

The IUPAC name of 14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide (CID 70126302) is 14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide.

What is the SMILES notation for 14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide?

The canonical SMILES for 14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide is C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](OCCCCCCCCCCCCCC(N)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12.

What is the InChIKey of 14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide?

The InChIKey is WSHGTBKHQBAKIY-ZTGWXCRFSA-N. The full InChI is InChI=1S/C33H57NO4/c1-32-20-19-25(35)22-24(32)15-16-26-27-17-18-29(36)33(27,2)23-28(31(26)32)38-21-13-11-9-7-5-3-4-6-8-10-12-14-30(34)37/h24,26-29,31,36H,3-23H2,1-2H3,(H2,34,37)/t24-,26-,27-,28-,29-,31+,32-,33-/m0/s1.

What are the key properties of 14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide?

14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide has a molecular weight of 531.82 g/mol, XLogP of 7.12, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]tetradecanamide is sourced from PubChem (CID 70126302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).