[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

C35H47NO5 — CID 177251221

About [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 177251221) has the molecular formula C35H47NO5 and a molecular weight of 561.76 g/mol. Its IUPAC name is [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

• Compound Name: [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
• PubChem CID: 177251221
• Molecular Formula: C35H47NO5
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.35
• IUPAC Name: [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
• SMILES: CC(=O)OC1CC2=CC(=O)CCC2=C2[C@@H](c3ccc(N(C)CCCCCCO)cc3)C[C@]3(C)[C@H](C(C)=O)CC[C@H]3[C@@H]21
• InChI: InChI=1S/C35H47NO5/c1-22(38)30-15-16-31-34-32(41-23(2)39)20-25-19-27(40)13-14-28(25)33(34)29(21-35(30,31)3)24-9-11-26(12-10-24)36(4)17-7-5-6-8-18-37/h9-12,19,29-32,34,37H,5-8,13-18,20-21H2,1-4H3/t29-,30+,31+,32?,34-,35-/m1/s1
• InChIKey: VAODFCWBYYUHKI-ZZKQPUAASA-N
• XLogP: 6.32
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

The IUPAC name of [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (CID 177251221) is [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

What is the SMILES notation for [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

The canonical SMILES for [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is CC(=O)OC1CC2=CC(=O)CCC2=C2[C@@H](c3ccc(N(C)CCCCCCO)cc3)C[C@]3(C)[C@H](C(C)=O)CC[C@H]3[C@@H]21.

What is the InChIKey of [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

The InChIKey is VAODFCWBYYUHKI-ZZKQPUAASA-N. The full InChI is InChI=1S/C35H47NO5/c1-22(38)30-15-16-31-34-32(41-23(2)39)20-25-19-27(40)13-14-28(25)33(34)29(21-35(30,31)3)24-9-11-26(12-10-24)36(4)17-7-5-6-8-18-37/h9-12,19,29-32,34,37H,5-8,13-18,20-21H2,1-4H3/t29-,30+,31+,32?,34-,35-/m1/s1.

What are the key properties of [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 561.76 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 177251221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).