(10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate

C38H66O2 — CID 20683400

About (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate

(10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate (PubChem CID 20683400) has the molecular formula C38H66O2 and a molecular weight of 554.94 g/mol. Its IUPAC name is (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate.

Molecular Properties

• Compound Name: (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate
• PubChem CID: 20683400
• Molecular Formula: C38H66O2
• Molecular Weight: 554.94 g/mol
• Exact Mass: 554.51
• IUPAC Name: (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate
• SMILES: CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCCCC)CCC32)C1
• InChI: InChI=1S/C38H66O2/c1-6-8-10-12-13-14-15-17-19-36(39)40-31-24-26-37(4)30(28-31)20-21-32-34-23-22-33(29(3)18-16-11-9-7-2)38(34,5)27-25-35(32)37/h20,29,31-35H,6-19,21-28H2,1-5H3
• InChIKey: XGDGIERROMUVDG-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.94
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate?

The IUPAC name of (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate (CID 20683400) is (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate.

What is the SMILES notation for (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate?

The canonical SMILES for (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate is CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCCCC)CCC32)C1.

What is the InChIKey of (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate?

The InChIKey is XGDGIERROMUVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66O2/c1-6-8-10-12-13-14-15-17-19-36(39)40-31-24-26-37(4)30(28-31)20-21-32-34-23-22-33(29(3)18-16-11-9-7-2)38(34,5)27-25-35(32)37/h20,29,31-35H,6-19,21-28H2,1-5H3.

What are the key properties of (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate?

(10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate has a molecular weight of 554.94 g/mol, XLogP of 11.61, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate is sourced from PubChem (CID 20683400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).