10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide

C29H49NO3 — CID 70126782

About 10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide

10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide (PubChem CID 70126782) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is 10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide.

Molecular Properties

• Compound Name: 10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide
• PubChem CID: 70126782
• Molecular Formula: C29H49NO3
• Molecular Weight: 459.72 g/mol
• Exact Mass: 459.37
• IUPAC Name: 10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide
• SMILES: C[C@]12CCC(=O)C[C@@H]1C[C@@H](CCCCCCCCCC(N)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
• InChI: InChI=1S/C29H49NO3/c1-28-16-14-22(31)19-21(28)18-20(10-8-6-4-3-5-7-9-11-26(30)33)27-23-12-13-25(32)29(23,2)17-15-24(27)28/h20-21,23-25,27,32H,3-19H2,1-2H3,(H2,30,33)/t20-,21+,23+,24+,25+,27+,28+,29+/m1/s1
• InChIKey: RQJUNARMETZVSC-VPOZCLCWSA-N
• XLogP: 6.18
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.72
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide?

The IUPAC name of 10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide (CID 70126782) is 10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide.

What is the SMILES notation for 10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide?

The canonical SMILES for 10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide is C[C@]12CCC(=O)C[C@@H]1C[C@@H](CCCCCCCCCC(N)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.

What is the InChIKey of 10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide?

The InChIKey is RQJUNARMETZVSC-VPOZCLCWSA-N. The full InChI is InChI=1S/C29H49NO3/c1-28-16-14-22(31)19-21(28)18-20(10-8-6-4-3-5-7-9-11-26(30)33)27-23-12-13-25(32)29(23,2)17-15-24(27)28/h20-21,23-25,27,32H,3-19H2,1-2H3,(H2,30,33)/t20-,21+,23+,24+,25+,27+,28+,29+/m1/s1.

What are the key properties of 10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide?

10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide has a molecular weight of 459.72 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(5S,7R,8R,9S,10S,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-7-yl]decanamide is sourced from PubChem (CID 70126782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).