[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate

C30H41NO3 — CID 10322173

About [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate

[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate (PubChem CID 10322173) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate
• PubChem CID: 10322173
• Molecular Formula: C30H41NO3
• Molecular Weight: 463.66 g/mol
• Exact Mass: 463.31
• IUPAC Name: [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate
• SMILES: CCCCCCN1C=CCC(C(=O)O[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)=C1
• InChI: InChI=1S/C30H41NO3/c1-3-4-5-6-17-31-18-7-8-22(20-31)29(33)34-28-14-13-27-26-11-9-21-19-23(32)10-12-24(21)25(26)15-16-30(27,28)2/h7,10,12,18-20,25-28,32H,3-6,8-9,11,13-17H2,1-2H3/t25-,26-,27+,28-,30+/m1/s1
• InChIKey: CZUPSICAKZJQPU-IXMSMLDRSA-N
• XLogP: 6.84
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.66
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
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 [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate?

The IUPAC name of [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate (CID 10322173) is [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate.

What is the SMILES notation for [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate?

The canonical SMILES for [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate is CCCCCCN1C=CCC(C(=O)O[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)=C1.

What is the InChIKey of [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate?

The InChIKey is CZUPSICAKZJQPU-IXMSMLDRSA-N. The full InChI is InChI=1S/C30H41NO3/c1-3-4-5-6-17-31-18-7-8-22(20-31)29(33)34-28-14-13-27-26-11-9-21-19-23(32)10-12-24(21)25(26)15-16-30(27,28)2/h7,10,12,18-20,25-28,32H,3-6,8-9,11,13-17H2,1-2H3/t25-,26-,27+,28-,30+/m1/s1.

What are the key properties of [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate?

[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate has a molecular weight of 463.66 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 10322173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).