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

C40H70O2 — CID 3413887

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

(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate (PubChem CID 3413887) has the molecular formula C40H70O2 and a molecular weight of 583.00 g/mol. Its IUPAC name is (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate.

Molecular Properties

• Compound Name: (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate
• PubChem CID: 3413887
• Molecular Formula: C40H70O2
• Molecular Weight: 583.00 g/mol
• Exact Mass: 582.54
• IUPAC Name: (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate
• SMILES: CCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCCCCC)CCC32)C1
• InChI: InChI=1S/C40H70O2/c1-5-7-9-11-13-14-15-16-18-20-22-38(41)42-34-27-29-40(4)33(31-34)23-25-35-36-26-24-32(21-19-17-12-10-8-6-2)39(36,3)30-28-37(35)40/h23,32,34-37H,5-22,24-31H2,1-4H3
• InChIKey: IICXHZZUMLIVPU-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.00
LogP ≤ 5	12.54
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-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate?

The IUPAC name of (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate (CID 3413887) is (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate.

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

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

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

The InChIKey is IICXHZZUMLIVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O2/c1-5-7-9-11-13-14-15-16-18-20-22-38(41)42-34-27-29-40(4)33(31-34)23-25-35-36-26-24-32(21-19-17-12-10-8-6-2)39(36,3)30-28-37(35)40/h23,32,34-37H,5-22,24-31H2,1-4H3.

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

(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate has a molecular weight of 583.00 g/mol, XLogP of 12.54, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate is sourced from PubChem (CID 3413887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).