(13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate

C28H38O5 — CID 167996275

About (13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate

(13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate (PubChem CID 167996275) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate.

Molecular Properties

• Compound Name: (13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate
• PubChem CID: 167996275
• Molecular Formula: C28H38O5
• Molecular Weight: 454.61 g/mol
• Exact Mass: 454.27
• IUPAC Name: (13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate
• SMILES: CCCCC(=O)Oc1ccc2c(c1)C(=O)CC1C2CCC2(C)C(OC(=O)CCCC)CCC12
• InChI: InChI=1S/C28H38O5/c1-4-6-8-26(30)32-18-10-11-19-20-14-15-28(3)23(21(20)17-24(29)22(19)16-18)12-13-25(28)33-27(31)9-7-5-2/h10-11,16,20-21,23,25H,4-9,12-15,17H2,1-3H3
• InChIKey: MGZAGEZPKGTPRU-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.61
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate?

The IUPAC name of (13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate (CID 167996275) is (13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate.

What is the SMILES notation for (13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate?

The canonical SMILES for (13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate is CCCCC(=O)Oc1ccc2c(c1)C(=O)CC1C2CCC2(C)C(OC(=O)CCCC)CCC12.

What is the InChIKey of (13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate?

The InChIKey is MGZAGEZPKGTPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-4-6-8-26(30)32-18-10-11-19-20-14-15-28(3)23(21(20)17-24(29)22(19)16-18)12-13-25(28)33-27(31)9-7-5-2/h10-11,16,20-21,23,25H,4-9,12-15,17H2,1-3H3.

What are the key properties of (13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate?

(13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate has a molecular weight of 454.61 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate is sourced from PubChem (CID 167996275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).