14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid

C33H56O5 — CID 70127290

About 14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid

14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid (PubChem CID 70127290) has the molecular formula C33H56O5 and a molecular weight of 532.81 g/mol. Its IUPAC name is 14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid.

Molecular Properties

• Compound Name: 14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid
• PubChem CID: 70127290
• Molecular Formula: C33H56O5
• Molecular Weight: 532.81 g/mol
• Exact Mass: 532.41
• IUPAC Name: 14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid
• SMILES: C[C@]12CCC(=O)CC1CC[C@@H]1[C@H]2C(OCCCCCCCCCCCCCC(=O)O)C[C@]2(C)C(O)CC[C@@H]12
• InChI: InChI=1S/C33H56O5/c1-32-20-19-25(34)22-24(32)15-16-26-27-17-18-29(35)33(27,2)23-28(31(26)32)38-21-13-11-9-7-5-3-4-6-8-10-12-14-30(36)37/h24,26-29,31,35H,3-23H2,1-2H3,(H,36,37)/t24?,26-,27-,28?,29?,31-,32-,33-/m0/s1
• InChIKey: MBSOOUCDURKXON-QTWFYABZSA-N
• XLogP: 7.72
• TPSA: 83.83 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	532.81
LogP ≤ 5	7.72
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-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid?

The IUPAC name of 14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid (CID 70127290) is 14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid.

What is the SMILES notation for 14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid?

The canonical SMILES for 14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid is C[C@]12CCC(=O)CC1CC[C@@H]1[C@H]2C(OCCCCCCCCCCCCCC(=O)O)C[C@]2(C)C(O)CC[C@@H]12.

What is the InChIKey of 14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid?

The InChIKey is MBSOOUCDURKXON-QTWFYABZSA-N. The full InChI is InChI=1S/C33H56O5/c1-32-20-19-25(34)22-24(32)15-16-26-27-17-18-29(35)33(27,2)23-28(31(26)32)38-21-13-11-9-7-5-3-4-6-8-10-12-14-30(36)37/h24,26-29,31,35H,3-23H2,1-2H3,(H,36,37)/t24?,26-,27-,28?,29?,31-,32-,33-/m0/s1.

What are the key properties of 14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid?

14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid has a molecular weight of 532.81 g/mol, XLogP of 7.72, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(8S,9R,10S,13S,14S)-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]tetradecanoic acid is sourced from PubChem (CID 70127290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).