[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate

C31H50O3 — CID 70168366

About [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate

[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate (PubChem CID 70168366) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate.

Molecular Properties

• Compound Name: [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate
• PubChem CID: 70168366
• Molecular Formula: C31H50O3
• Molecular Weight: 470.74 g/mol
• Exact Mass: 470.38
• IUPAC Name: [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate
• SMILES: CCCCCCCCCCC(=O)OC[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@H]1CCC(=O)C=C1C[C@H]3C
• InChI: InChI=1S/C31H50O3/c1-4-5-6-7-8-9-10-11-12-29(33)34-21-24-13-16-28-30-22(2)19-23-20-25(32)14-15-26(23)27(30)17-18-31(24,28)3/h20,22,24,26-28,30H,4-19,21H2,1-3H3/t22-,24+,26+,27-,28-,30-,31-/m1/s1
• InChIKey: XYKRTWBUPOIZPP-ZQSGSAQDSA-N
• XLogP: 8.06
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.74
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate?

The IUPAC name of [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate (CID 70168366) is [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate.

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

The canonical SMILES for [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate is CCCCCCCCCCC(=O)OC[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@H]1CCC(=O)C=C1C[C@H]3C.

What is the InChIKey of [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate?

The InChIKey is XYKRTWBUPOIZPP-ZQSGSAQDSA-N. The full InChI is InChI=1S/C31H50O3/c1-4-5-6-7-8-9-10-11-12-29(33)34-21-24-13-16-28-30-22(2)19-23-20-25(32)14-15-26(23)27(30)17-18-31(24,28)3/h20,22,24,26-28,30H,4-19,21H2,1-3H3/t22-,24+,26+,27-,28-,30-,31-/m1/s1.

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

[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate has a molecular weight of 470.74 g/mol, XLogP of 8.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate is sourced from PubChem (CID 70168366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).