9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid

C35H56O5 — CID 10231209

About 9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid

9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid (PubChem CID 10231209) has the molecular formula C35H56O5 and a molecular weight of 556.83 g/mol. Its IUPAC name is 9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid.

Molecular Properties

• Compound Name: 9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid
• PubChem CID: 10231209
• Molecular Formula: C35H56O5
• Molecular Weight: 556.83 g/mol
• Exact Mass: 556.41
• IUPAC Name: 9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid
• SMILES: CC(C)CCCC(C)C1CCC2C1CCC1C2C(=O)C=C2CC(OC(=O)CCCCCCCC(=O)O)CCC21C
• InChI: InChI=1S/C35H56O5/c1-23(2)11-10-12-24(3)27-15-16-29-28(27)17-18-30-34(29)31(36)22-25-21-26(19-20-35(25,30)4)40-33(39)14-9-7-5-6-8-13-32(37)38/h22-24,26-30,34H,5-21H2,1-4H3,(H,37,38)
• InChIKey: ZAAJLSXBXCCXAO-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.83
LogP ≤ 5	8.54
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 9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid?

The IUPAC name of 9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid (CID 10231209) is 9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid.

What is the SMILES notation for 9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid?

The canonical SMILES for 9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid is CC(C)CCCC(C)C1CCC2C1CCC1C2C(=O)C=C2CC(OC(=O)CCCCCCCC(=O)O)CCC21C.

What is the InChIKey of 9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid?

The InChIKey is ZAAJLSXBXCCXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O5/c1-23(2)11-10-12-24(3)27-15-16-29-28(27)17-18-30-34(29)31(36)22-25-21-26(19-20-35(25,30)4)40-33(39)14-9-7-5-6-8-13-32(37)38/h22-24,26-30,34H,5-21H2,1-4H3,(H,37,38).

What are the key properties of 9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid?

9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid has a molecular weight of 556.83 g/mol, XLogP of 8.54, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[10-methyl-17-(6-methylheptan-2-yl)-7-oxo-2,3,4,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid is sourced from PubChem (CID 10231209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).